1-(4-Chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
기본 정보
- CAS
691868-89-0- 표준 SMILES
N#Cc1c(SCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2- InChIKey
AXGIPEBYFAKTIO-UHFFFAOYSA-N- 분자식
- C24H18ClF3N2S
- 평균 분자량
- 458.9 g/mol
- 단동위원소 질량
- 458.0831319
이름 및 식별자
- 우선 이름
- 1-(4-Chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
- IUPAC
- 1-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
- 영어명
- 1-(4-CHLOROPHENYL)-3-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-5,6,7,8-TETRAHYDRO-4-ISOQUINOLINECARBONITRILE
- 분자식
- C24H18ClF3N2S
- 분자량
- 458.93
이름 및 동의어
691868-89-01-(4-chlorophenyl)-3-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile1-(4-chlorophenyl)-3-({[4-(trifluoromethyl)phenyl]methyl}sulfanyl)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrileDTXSID001109265AKOS0050791291-(4-chlorophenyl)-3-{[4-(trifluoromethyl)benzyl]sulfanyl}-5,6,7,8-tetrahydro-4-isoquinolinecarbonitrile11R-02641-(4-Chlorophenyl)-3-((4-(trifluoromethyl)benzyl)thio)-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile1-(4-Chlorophenyl)-5,6,7,8-tetrahydro-3-[[[4-(trifluoromethyl)phenyl]methyl]thio]-4-isoquinolinecarbonitrile1-(4-CHLOROPHENYL)-3-([4-(TRIFLUOROMETHYL)BENZYL]SULFANYL)-5,6,7,8-TETRAHYDRO-4-ISOQUINOLINECARBONITRILE4-Isoquinolinecarbonitrile, 1-(4-chlorophenyl)-5,6,7,8-tetrahydro-3-[[[4-(trifluoromethyl)phenyl]methyl]thio]-
데이터베이스 식별자
- CAS
691868-89-0- PubChem CID
- 2768135
- DTXSID
DTXSID001109265
물성
구조 계산 물성
- XLogP
- 7.5
- 극성 표면적
- 62 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 6
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 634
물리화학적 성질
- 끓는 점
- 568.4 · 568.4±50.0 °C(Predicted)
- 밀도
- 1.39 · 1.39±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -0.56 · -0.56±0.20(Predicted)
관련 반응
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