4-{[{[Amino(imino)methyl]amino}(imino)methyl] amino}-2-chloro-1-fluorobenzene hydrochloride|1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride|1-carbamimidamido-N-(3-chloro-4...

基本信息

化学结构

分子式

C₈H₁₀Cl₂FN₅

分子量

266.1029032

精确质量

265.02972893

电荷

InChI

InChI=1S/C8H9ClFN5.ClH/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12;/h1-3H,(H6,11,12,13,14,15);1H

InChIKey

DLLQSZUCBVOQDX-UHFFFAOYSA-N

Canonic Smiles

NC(=N)NC(=N)Nc1ccc(c(c1)Cl)F.Cl

Isomeric Smiles

c1(c(cc(cc1)NC(=N)NC(=N)N)Cl)F.Cl

计算属性

JChem

质子受体

质子供体

LogD (pH = 5.5)

-2.9395623

LogD (pH = 7.4)

-1.1372508

Log P

1.4728097

摩尔折射率

77.9276

极化性

20.57282

极化表面积

97.78

可自由旋转的化学键

里宾斯基五规则

true

数据来源

名称和标识

别名

4-{[{[Amino(imino)methyl]amino}(imino)methyl] amino}-2-chloro-1-fluorobenzene hydrochloride1-(3-Chloro-4-fluorophenyl)biguanide hydrochloride1-(3-Chloro-4-fluorophenyl)biguanide hydrochlorideN-(3-chloro-4-fluorophenyl)imidodicarbonimidic diamide hydrochloride4-{[{[amino(imino)methyl]amino}(imino)methyl]amino}-2-chloro-1-fluorobenzene hydrochloride1-(3-氯-4-氟苯基)双胍盐酸盐

IUPAC传统名

1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride

IUPAC标准名

1-carbamimidamido-N-(3-chloro-4-fluorophenyl)methanimidamide hydrochloride

名称和标识

数据登录号

MDL号

MFCD00126332

PubChem CID

2729954

PubChem SID

16204901324879740