5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine

C13H6ClF4N3 — CID 66078904

IUPAC5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(F)cc2n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6ClF4N3/c14-6-3-10-11(4-7(6)15)21(13(19)20-10)5-1-8(16)12(18)9(17)2-5/h1-4H,(H2,19,20)
InChIKeyCWQQIHHBFWZLDS-UHFFFAOYSA-N
MW315.66 g/mol
LogP3.82
Rot. Bonds1

About 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine

5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine (PubChem CID 66078904) has the molecular formula C13H6ClF4N3 and a molecular weight of 315.66 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine
PubChem CID66078904
Molecular FormulaC13H6ClF4N3
Molecular Weight315.66 g/mol
Exact Mass315.02
IUPAC Name5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine
SMILESNc1nc2cc(Cl)c(F)cc2n1-c1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H6ClF4N3/c14-6-3-10-11(4-7(6)15)21(13(19)20-10)5-1-8(16)12(18)9(17)2-5/h1-4H,(H2,19,20)
InChIKeyCWQQIHHBFWZLDS-UHFFFAOYSA-N
XLogP3.82
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine?
The IUPAC name of 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine (CID 66078904) is 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine.
What is the SMILES notation for 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine?
The canonical SMILES for 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine is Nc1nc2cc(Cl)c(F)cc2n1-c1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine?
The InChIKey is CWQQIHHBFWZLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4N3/c14-6-3-10-11(4-7(6)15)21(13(19)20-10)5-1-8(16)12(18)9(17)2-5/h1-4H,(H2,19,20).
What are the key properties of 5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine?
5-chloro-6-fluoro-1-(3,4,5-trifluorophenyl)benzimidazol-2-amine has a molecular weight of 315.66 g/mol, XLogP of 3.82, 1 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-(3,4,5-trifluorophenyl)benzimidazol-2-amine is sourced from PubChem (CID 66078904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).