기본 정보
- CAS
1217701-95-5- 표준 SMILES
COc1ccc(CNc2ccc(Cl)cc2[C@](O)(C#CC2CC2)C(F)(F)F)cc1- InChIKey
BXJWOBQJYQHISM-HXUWFJFHSA-N- 분자식
- C21H19ClF3NO2
- 평균 분자량
- 409.8 g/mol
- 단동위원소 질량
- 409.105641
이름 및 식별자
- 우선 이름
- (R)-5-Chloro-alpha-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-alpha-(trifluoromethyl)benzenemethanol
- IUPAC
- (2R)-2-[5-chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol
- 영어명
- (R)-5-Chloro-α-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanol
- 분자식
- C21H19ClF3NO2
- 분자량
- 409.83
이름 및 동의어
1217701-95-5(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-alpha-(trifluoromethyl)benzenemethanol(2R)-2-[5-Chloro-2-[(4-methoxyphenyl)methylamino]phenyl]-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol(R)-5-Chloro-a-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-a-(trifluoromethyl)benzenemethanolBXJWOBQJYQHISM-HXUWFJFHSA-N(alphaR)-Chloro-alpha-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-alpha-(trifluoromethyl)benzenemethanol;CHEMBL3344476AKOS015896159(R)-2-(5-Chloro-2-((4-methoxybenzyl)amino)phenyl)-4-cyclopropyl-1,1,1-trifluorobut-3-yn-2-ol(R)-5-Chloro-?-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-?-(trifluoromethyl)benzenemethanol(R)-5-Chloro-alpha-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-alpha-(trifluoromethyl)benzenemet(αR)-Chloro-α-(cyclopropylethynyl)-2-[[(4-Methoxyphenyl)Methyl]aMino]-α-(trifluoroMethyl)benzeneMethanol
이름 더 보기
(R)-5-Chloro-α-(cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)benzenemethanolBenzenemethanol, 5-chloro-α-(2-cyclopropylethynyl)-2-[[(4-methoxyphenyl)methyl]amino]-α-(trifluoromethyl)-, (αR)-
물성
구조 계산 물성
- XLogP
- 6
- 극성 표면적
- 41.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 589
물리화학적 성질
- 녹는점
- 157 · 157-159°C
- 끓는 점
- 550.6 · 550.6±50.0 °C(Predicted)
- 밀도
- 1.36 · 1.36±0.1 g/cm3(Predicted)
- 저장 조건
- Refrigerator
- 용해도
- 메탄올(약간)에 용해됨
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.14 · 9.14±0.24(Predicted)
- 색상
- 옅은 노랑
화학적 성질
Pale Yellow Solid
화학 및 산업
응용 분야
용도An intermediate of ent Efavirenz (E425000).
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