2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole

C15H13ClFN3O — CID 62989294

IUPAC2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole
SMILESCOc1cc(Cn2c(CCl)nc3c(F)cccc32)ccn1
InChIInChI=1S/C15H13ClFN3O/c1-21-14-7-10(5-6-18-14)9-20-12-4-2-3-11(17)15(12)19-13(20)8-16/h2-7H,8-9H2,1H3
InChIKeyANFBSNIYWAABEP-UHFFFAOYSA-N
MW305.74 g/mol
LogP3.37
Rot. Bonds4

About 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole

2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole (PubChem CID 62989294) has the molecular formula C15H13ClFN3O and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole
PubChem CID62989294
Molecular FormulaC15H13ClFN3O
Molecular Weight305.74 g/mol
Exact Mass305.07
IUPAC Name2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole
SMILESCOc1cc(Cn2c(CCl)nc3c(F)cccc32)ccn1
InChIInChI=1S/C15H13ClFN3O/c1-21-14-7-10(5-6-18-14)9-20-12-4-2-3-11(17)15(12)19-13(20)8-16/h2-7H,8-9H2,1H3
InChIKeyANFBSNIYWAABEP-UHFFFAOYSA-N
XLogP3.37
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole (CID 62989294) is 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole is COc1cc(Cn2c(CCl)nc3c(F)cccc32)ccn1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole?
The InChIKey is ANFBSNIYWAABEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3O/c1-21-14-7-10(5-6-18-14)9-20-12-4-2-3-11(17)15(12)19-13(20)8-16/h2-7H,8-9H2,1H3.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole?
2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole has a molecular weight of 305.74 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 62989294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).