2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid

HCID 3947643CAS 76338-73-3

基本情報

標準SMILES: CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)O
InChIKey: YKSHSSFDOHACTC-UHFFFAOYSA-N
分子式: C12H13ClF3NO2
平均分子量: 295.68 g/mol
単同位体質量: 295.058691

名称と識別子

優先名称: 2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid
IUPAC: 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid

名称と別名

2-{[2-chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acidDTXSID9013492382-[[2-Chloro-4-(trifluoromethyl)phenyl]amino]-3-methylbutanoic Acid2-((2-chloro-4-(trifluoromethyl)phenyl)amino)-3-methylbutanoic acidRefChem:483865DTXCID70212678831-995-776338-73-3(2-Chloro-4-(trifluoromethyl)phenyl)valine2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acidValine, N-(2-chloro-4-(trifluoromethyl)phenyl)-MFCD00498470

名称をさらに表示

Enamine_0000852-(2-Chloro-4-trifluoromethyl-phenylamino)-3-methyl-butyric acid2-(2-CHLORO-4-(TRIFLUOROMETHYL)ANILINO)-3-METHYLBUTANOIC ACIDSCHEMBL5598919(2R)-2-{[2-CHLORO-4-(TRIFLUOROMETHYL)PHENYL]AMINO}-3-METHYLBUTANOIC ACIDHMS1394D192-(2-chloro-4-trifluoromethylphenylamino)-3-methylbutanoic acidBDA33873

データベース識別子

CAS: 76338-73-3
PubChem CID: 3947643
DTXSID: DTXSID901349238
EC Number: 831-995-7
Nikkaji: J111.295C

物性

構造計算による物性

XLogP: 4.4
極性表面積: 49.3 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 4
重原子数: 19
形式電荷: 0
複雑度: 323

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.