N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine

C13H17ClFN3 — CID 103295597

IUPACN-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine
SMILESCCC(CCCl)CNc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C13H17ClFN3/c1-2-9(5-6-14)8-16-13-17-11-4-3-10(15)7-12(11)18-13/h3-4,7,9H,2,5-6,8H2,1H3,(H2,16,17,18)
InChIKeyKEHGWUHBCLNOIL-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.77
Rot. Bonds6

About N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine

N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine (PubChem CID 103295597) has the molecular formula C13H17ClFN3 and a molecular weight of 269.75 g/mol. Its IUPAC name is N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine
PubChem CID103295597
Molecular FormulaC13H17ClFN3
Molecular Weight269.75 g/mol
Exact Mass269.11
IUPAC NameN-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine
SMILESCCC(CCCl)CNc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C13H17ClFN3/c1-2-9(5-6-14)8-16-13-17-11-4-3-10(15)7-12(11)18-13/h3-4,7,9H,2,5-6,8H2,1H3,(H2,16,17,18)
InChIKeyKEHGWUHBCLNOIL-UHFFFAOYSA-N
XLogP3.77
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4,4-dimethylpentyl)-6-fluoro-1H-benzimidazol-2-amine
CID 107156214
1-N-(6-fluoro-1H-benzimidazol-2-yl)-3-methylbutane-1,2-diamine
CID 103295277
N-decyl-6-fluoro-1H-benzimidazol-2-amine
CID 103295033
N-[1-chloro-2-(chloromethyl)butan-2-yl]-6-fluoro-1H-benzimidazol-2-amine
CID 114010827
N-(6-fluoro-1H-benzimidazol-2-yl)-N',N'-dimethylethane-1,2-diamine
CID 103294650
6-fluoro-N-(5-methylhexan-2-yl)-1H-benzimidazol-2-amine
CID 103294950
6-fluoro-N-octan-4-yl-1H-benzimidazol-2-amine
CID 106026592
6-fluoro-N-(3-methylsulfanylpropyl)-1H-benzimidazol-2-amine
CID 103294952
6-fluoro-N-(2-methylsulfinylethyl)-1H-benzimidazol-2-amine
CID 103295135
N-(2-butoxyethyl)-6-fluoro-1H-benzimidazol-2-amine
CID 103294786
6-chloro-N-[(2,4-difluorophenyl)methyl]-1H-benzimidazol-2-amine
CID 82564403
N-[(1-ethylpyrrolidin-3-yl)methyl]-6-fluoro-1H-benzimidazol-2-amine
CID 103294732

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine?
The IUPAC name of N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine (CID 103295597) is N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine.
What is the SMILES notation for N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine?
The canonical SMILES for N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine is CCC(CCCl)CNc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine?
The InChIKey is KEHGWUHBCLNOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3/c1-2-9(5-6-14)8-16-13-17-11-4-3-10(15)7-12(11)18-13/h3-4,7,9H,2,5-6,8H2,1H3,(H2,16,17,18).
What are the key properties of N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine?
N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine has a molecular weight of 269.75 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylbutyl)-6-fluoro-1H-benzimidazol-2-amine is sourced from PubChem (CID 103295597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).