N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine

C12H14Cl2FN3 — CID 114010827

IUPACN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine
SMILESCCC(CCl)(CCl)Nc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C12H14Cl2FN3/c1-2-12(6-13,7-14)18-11-16-9-4-3-8(15)5-10(9)17-11/h3-5H,2,6-7H2,1H3,(H2,16,17,18)
InChIKeyGCHWFDGBLRTJLK-UHFFFAOYSA-N
MW290.17 g/mol
LogP3.74
Rot. Bonds5

About N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine

N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine (PubChem CID 114010827) has the molecular formula C12H14Cl2FN3 and a molecular weight of 290.17 g/mol. Its IUPAC name is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine
PubChem CID114010827
Molecular FormulaC12H14Cl2FN3
Molecular Weight290.17 g/mol
Exact Mass289.05
IUPAC NameN-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine
SMILESCCC(CCl)(CCl)Nc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C12H14Cl2FN3/c1-2-12(6-13,7-14)18-11-16-9-4-3-8(15)5-10(9)17-11/h3-5H,2,6-7H2,1H3,(H2,16,17,18)
InChIKeyGCHWFDGBLRTJLK-UHFFFAOYSA-N
XLogP3.74
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-decyl-6-fluoro-1H-benzimidazol-2-amine
CID 103295033
N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103295597
N-(2-chloro-4,4-dimethylpentyl)-6-fluoro-1H-benzimidazol-2-amine
CID 107156214
N-(6-fluoro-1H-benzimidazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 103294650
6-fluoro-2-(trichloromethyl)-1H-benzimidazole
CID 11622976
6-fluoro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026592
6-fluoro-N-(5-methylhexan-2-yl)-1H-benzimidazol-2-amine
CID 103294950
N-(2-butoxyethyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103294786
6-fluoro-N-(thiolan-2-ylmethyl)-1H-benzimidazol-2-amine
CID 103295044
2-N-(3-methylpentan-3-yl)-3H-benzimidazole-2,5-diamine
CID 106328017
6-fluoro-N-(3-methylsulfanylpropyl)-1H-benzimidazol-2-amine
CID 103294952
6-fluoro-N-(2-methylsulfinylethyl)-1H-benzimidazol-2-amine
CID 103295135

Frequently Asked Questions

What is the IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine?
The IUPAC name of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine (CID 114010827) is N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine?
The canonical SMILES for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine is CCC(CCl)(CCl)Nc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine?
The InChIKey is GCHWFDGBLRTJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FN3/c1-2-12(6-13,7-14)18-11-16-9-4-3-8(15)5-10(9)17-11/h3-5H,2,6-7H2,1H3,(H2,16,17,18).
What are the key properties of N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine?
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine has a molecular weight of 290.17 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 114010827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).