5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine

C12H12ClF4N3 — CID 115520923

IUPAC5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(F)cc2n1CCCCC(F)(F)F
InChIInChI=1S/C12H12ClF4N3/c13-7-5-9-10(6-8(7)14)20(11(18)19-9)4-2-1-3-12(15,16)17/h5-6H,1-4H2,(H2,18,19)
InChIKeyLPLWOQWROUPZRI-UHFFFAOYSA-N
MW309.69 g/mol
LogP4.14
Rot. Bonds4

About 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine

5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine (PubChem CID 115520923) has the molecular formula C12H12ClF4N3 and a molecular weight of 309.69 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
PubChem CID115520923
Molecular FormulaC12H12ClF4N3
Molecular Weight309.69 g/mol
Exact Mass309.07
IUPAC Name5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(F)cc2n1CCCCC(F)(F)F
InChIInChI=1S/C12H12ClF4N3/c13-7-5-9-10(6-8(7)14)20(11(18)19-9)4-2-1-3-12(15,16)17/h5-6H,1-4H2,(H2,18,19)
InChIKeyLPLWOQWROUPZRI-UHFFFAOYSA-N
XLogP4.14
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.69
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 115520901
5-fluoro-6-methyl-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 103593064
5-chloro-1-(4,4,4-trifluorobutyl)benzimidazol-2-amine
CID 115520874
6-chloro-5-fluoro-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazol-2-amine
CID 106431752
6-methyl-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 115520922
6-fluoro-5-iodo-1-(3,3,3-trifluoropropyl)benzimidazol-2-amine
CID 66100609
5-chloro-1-(2-cyclohexylethyl)-6-fluorobenzimidazol-2-amine
CID 66078119
5-chloro-6-fluoro-1-[2-(4-fluorophenyl)ethyl]benzimidazol-2-amine
CID 66078679
5-chloro-6-fluoro-1-[2-(2-methylpyrazol-3-yl)ethyl]benzimidazol-2-amine
CID 103008434
ethyl 3-(2-amino-5-chloro-6-fluorobenzimidazol-1-yl)propanoate
CID 66078519
5-chloro-6-fluoro-1-(2-thiomorpholin-4-ylethyl)benzimidazol-2-amine
CID 106326375
1-benzyl-5-chloro-6-fluorobenzimidazol-2-amine
CID 66079066

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine (CID 115520923) is 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine is Nc1nc2cc(Cl)c(F)cc2n1CCCCC(F)(F)F.
What is the InChIKey of 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine?
The InChIKey is LPLWOQWROUPZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF4N3/c13-7-5-9-10(6-8(7)14)20(11(18)19-9)4-2-1-3-12(15,16)17/h5-6H,1-4H2,(H2,18,19).
What are the key properties of 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine?
5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine has a molecular weight of 309.69 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine is sourced from PubChem (CID 115520923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).