4-(3-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal (HCID 17989137)｜Huagongshe

4-(3-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal

HCID 17989137

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1c(Cl)cccc1C(C)(C)CC(O)(C=O)C(F)(F)F
InChIKey: FOJSXGJRFTYJSR-UHFFFAOYSA-N
분자식: C14H16ClF3O3
평균 분자량: 324.72 g/mol
단동위원소 질량: 324.0740065

이름 및 식별자

우선 이름: 4-(3-Chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal
IUPAC: 4-(3-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanal

이름 및 동의어

4-(3-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentanalSCHEMBL35290414-(3-chloro-2-methoxy-phenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)-pentanal4-(3-chloro-2-methoxyphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)-pentanal

데이터베이스 식별자

PubChem CID: 17989137

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 5
무거운 원자 수: 21
형식 전하: 0
복잡도: 373

관련 반응

24건

반응 기록 만들기

HRID 143709 반응식

HRID 143709반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 143810 반응식

HRID 143810반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 302907 반응식

HRID 302907반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 671787 반응식

HRID 671787반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 677213 반응식

HRID 677213반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 959672 반응식

HRID 959672반응물로Validation data from https://doi.org/10.1039/C8SC04228D

HRID 1203479 반응식

HRID 1203479반응물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)

HRID 1229514 반응식

HRID 1229514반응물로Training data from https://doi.org/10.1039/C8SC04228D (5/10)

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