(4S,5R)-5-[3,5-비스(트리플루...

(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one

HCID 23583229CAS 875444-08-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OHIDCVTXTYVGRO-CDUCUWFYSA-N
분자식: C12H9F6NO2
평균 분자량: 313.2 g/mol
단동위원소 질량: 313.05374785

이름 및 식별자

우선 이름: (4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one
IUPAC: (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
현지명: (4S,5R)-5-[3,5-비스(트리플루...
영어명: 2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-, (4S,5R)-
분자식: C12H9F6NO2
분자량: 313.2

이름 및 동의어

(4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyloxazolidin-2-one(4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-4-methyloxazolidin-2-oneRefChem:403485695-951-7875444-08-9(4S,5R)-5-[3,5-BIS(TRIFLUOROMETHYL)PHENYL]-4-METHYL-1,3-OXAZOLIDIN-2-ONEMFCD16294904C12H9F6NO22-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-, (4S,5R)-(4S,5R)-5-(3,5-Bis-trifluoromethyl-phenyl)-4-methyl-oxazolidin-2-oneSCHEMBL531344DTXSID00635058

이름 더 보기

(4S,5R)-5-[3,5-비스(트리플루...(4S,5R)-5-(3Anacetrapib Intermediate 2Anacetrapib Intermediate II-5-(3,5-Bis(trifluoromethyl)(4S,5R)-5-[3,5-bis(triflu...(4S,5R)-5-[3,5-bis(triflu...###NA(4S,5R)-5-[3,5-bis(triflu... 875444-08-9(4S,5R)-5-[3,5-Bis(trifluoroMethyl)phenyl]-4-Methyl-2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl...

CS-M3089(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-oxazolidin-2-oneAKOS015949549DS-8103AC-27374SY012628DB-038201DB-102300

데이터베이스 식별자

CAS: 875444-08-9
PubChem CID: 23583229
DTXSID: DTXSID00635058
EC Number: 695-951-7

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 1
무거운 원자 수: 21
형식 전하: 0
복잡도: 386

물리화학적 성질

녹는점: 123 · 123-124 °C
끓는 점: 329.5 · 329.5±42.0 °C(Predicted)
밀도: 1.401 · 1.401
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 12.09 · 12.09±0.60(Predicted)
InChI: InChI=1S/C12H9F6NO2/c1-5-9(21-10(20)19-5)6-2-7(11(13,14)15)4-8(3-6)12(16,17)18/h2-5,9H,1H3,(H,19,20)/t5-,9-/m0/s1
InChIKey: OHIDCVTXTYVGRO-CDUCUWFYSA-N
SMILES: O1[C@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@H](C)NC1=O