2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole

C13H6ClF4N3 — CID 167512481

IUPAC2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole
SMILESFc1cc(C(F)(F)F)cc2[nH]c(-c3cccnc3Cl)nc12
InChIInChI=1S/C13H6ClF4N3/c14-11-7(2-1-3-19-11)12-20-9-5-6(13(16,17)18)4-8(15)10(9)21-12/h1-5H,(H,20,21)
InChIKeyJECWQRKZWKNFSM-UHFFFAOYSA-N
MW315.66 g/mol
LogP4.44
Rot. Bonds1

About 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole

2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 167512481) has the molecular formula C13H6ClF4N3 and a molecular weight of 315.66 g/mol. Its IUPAC name is 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID167512481
Molecular FormulaC13H6ClF4N3
Molecular Weight315.66 g/mol
Exact Mass315.02
IUPAC Name2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole
SMILESFc1cc(C(F)(F)F)cc2[nH]c(-c3cccnc3Cl)nc12
InChIInChI=1S/C13H6ClF4N3/c14-11-7(2-1-3-19-11)12-20-9-5-6(13(16,17)18)4-8(15)10(9)21-12/h1-5H,(H,20,21)
InChIKeyJECWQRKZWKNFSM-UHFFFAOYSA-N
XLogP4.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.66
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole (CID 167512481) is 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole is Fc1cc(C(F)(F)F)cc2[nH]c(-c3cccnc3Cl)nc12.
What is the InChIKey of 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is JECWQRKZWKNFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6ClF4N3/c14-11-7(2-1-3-19-11)12-20-9-5-6(13(16,17)18)4-8(15)10(9)21-12/h1-5H,(H,20,21).
What are the key properties of 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole?
2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 315.66 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-pyridinyl)-4-fluoro-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 167512481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).