2-(R)-[1-(S)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine
기본 정보
- CAS
170729-79-0- 표준 SMILES
C[C@H](O[C@H]1OCCN[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1- InChIKey
AFBDSAJOMZYQAI-FJNPEDAXSA-N- 분자식
- C20H18F7NO2
- 평균 분자량
- 437.4 g/mol
- 단동위원소 질량
- 437.12257595
이름 및 식별자
- 우선 이름
- 2-(R)-[1-(S)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine
- IUPAC
- (2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
- 영어명
- [2R-[2aR*),3a]-2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
- 분자식
- C20H18F7NO2
- 분자량
- 437.35
이름 및 동의어
170729-79-02-(R)-[1-(S)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine(2R,3S)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholineAprepitant Impurity GMorpholine, 2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-, (2R,3S)-170729-79-0(free base)GJ4PPE9PZS(2R,3S)-2-((S)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine hydrochlorideSCHEMBL5222778AFBDSAJOMZYQAI-FJNPEDAXSA-NAKOS030254453Aprepitant M2 metabolite (1S, 2R, 3S)-isomer
이름 더 보기
(2r-(2arArepitam intermediate 2Fosaprepitant Impurity 32(S,R,S)-Enantiomer AprepitantAprepitant M2 Metabolite 1-Epimer[2R-[2α(S*),3α]]-2-[1-[3,5-bis(trifluoromethyl)phenyl](2R,3S)-2-((S)-1-(3,5-Bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholine[2R-[2aR*),3a]-2-[1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
2-[(1S)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine, (2R,3S)-Morpholine, 2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-, [2R-[2alpha(S*),3alpha]]-Morpholine,2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-,(2R,3S)-
데이터베이스 식별자
- CAS
170729-79-0- PubChem CID
- 22860713
- UNII
- GJ4PPE9PZS
물성
구조 계산 물성
- XLogP
- 4.7
- 극성 표면적
- 30.5 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 10
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 526
물리화학적 성질
- 끓는 점
- 387.9 · 387.9±42.0 °C(Predicted)
- 밀도
- 1.37 · 1.37
- 용해도
- DMSO(약간 용해됨), 메탄올(약간 용해됨)
- 물리적 상태
- 두꺼운 기름
- 산도 계수 (pKa)
- 6.93 · 6.93±0.60(Predicted)
- 색상
- 옅은 노랑
화학적 성질
Yellow Oil
관련 반응
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