6-chloro-4-fluoro-1H-benzimidazol-5-amine

C7H5ClFN3 — CID 75412438

IUPAC6-chloro-4-fluoro-1H-benzimidazol-5-amine
SMILESNc1c(Cl)cc2[nH]cnc2c1F
InChIInChI=1S/C7H5ClFN3/c8-3-1-4-7(12-2-11-4)5(9)6(3)10/h1-2H,10H2,(H,11,12)
InChIKeyTVQNPHQMCDTSQM-UHFFFAOYSA-N
MW185.59 g/mol
LogP1.94
Rot. Bonds

About 6-chloro-4-fluoro-1H-benzimidazol-5-amine

6-chloro-4-fluoro-1H-benzimidazol-5-amine (PubChem CID 75412438) has the molecular formula C7H5ClFN3 and a molecular weight of 185.59 g/mol. Its IUPAC name is 6-chloro-4-fluoro-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name6-chloro-4-fluoro-1H-benzimidazol-5-amine
PubChem CID75412438
Molecular FormulaC7H5ClFN3
Molecular Weight185.59 g/mol
Exact Mass185.02
IUPAC Name6-chloro-4-fluoro-1H-benzimidazol-5-amine
SMILESNc1c(Cl)cc2[nH]cnc2c1F
InChIInChI=1S/C7H5ClFN3/c8-3-1-4-7(12-2-11-4)5(9)6(3)10/h1-2H,10H2,(H,11,12)
InChIKeyTVQNPHQMCDTSQM-UHFFFAOYSA-N
XLogP1.94
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.59
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-fluoro-1H-benzimidazol-5-amine?
The IUPAC name of 6-chloro-4-fluoro-1H-benzimidazol-5-amine (CID 75412438) is 6-chloro-4-fluoro-1H-benzimidazol-5-amine.
What is the SMILES notation for 6-chloro-4-fluoro-1H-benzimidazol-5-amine?
The canonical SMILES for 6-chloro-4-fluoro-1H-benzimidazol-5-amine is Nc1c(Cl)cc2[nH]cnc2c1F.
What is the InChIKey of 6-chloro-4-fluoro-1H-benzimidazol-5-amine?
The InChIKey is TVQNPHQMCDTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClFN3/c8-3-1-4-7(12-2-11-4)5(9)6(3)10/h1-2H,10H2,(H,11,12).
What are the key properties of 6-chloro-4-fluoro-1H-benzimidazol-5-amine?
6-chloro-4-fluoro-1H-benzimidazol-5-amine has a molecular weight of 185.59 g/mol, XLogP of 1.94, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-fluoro-1H-benzimidazol-5-amine is sourced from PubChem (CID 75412438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).