4-[9-(2,2,2-Trifluoroethylcarbamoyl)-9H-xanthen-9-yl]butyl bromide (HCID 22180203)

기본 정보

표준 SMILES: O=C(NCC(F)(F)F)C1(CCCCBr)c2ccccc2Oc2ccccc21
InChIKey: ICEHSWBTLZNLKX-UHFFFAOYSA-N
분자식: C20H19BrF3NO2
평균 분자량: 442.3 g/mol
단동위원소 질량: 441.05513

이름 및 식별자

우선 이름: 4-[9-(2,2,2-Trifluoroethylcarbamoyl)-9H-xanthen-9-yl]butyl bromide
IUPAC: 9-(4-bromobutyl)-N-(2,2,2-trifluoroethyl)xanthene-9-carboxamide

이름 및 동의어

4-[9-(2,2,2-Trifluoroethylcarbamoyl)-9H-xanthen-9-yl]butyl bromideSCHEMBL58634259-(4-bromo-butyl)-9H-xanthene-9-carboxylic acid-(2,2,2-trifluoro-ethyl)-amide9-(4-bromo-butyl)-9H-xanthene-9-carboxylic acid-(2,2,2-trifluoroethyl)-amide

데이터베이스 식별자

PubChem CID: 22180203

물성

구조 계산 물성

XLogP: 5.2
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 27
형식 전하: 0
복잡도: 492

관련 반응

41건

반응 기록 만들기

HRID 120845반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 141005반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 146858반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 172731반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 290916반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 314878반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 699443반응물로Training data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 933953반응물로Validation data from https://doi.org/10.1039/C8SC04228D

화합물 노트

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