2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole

C16H15ClFN3 — CID 62991268

IUPAC2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCCl)nc3c(F)cccc32)cn1
InChIInChI=1S/C16H15ClFN3/c1-11-5-6-12(9-19-11)10-21-14-4-2-3-13(18)16(14)20-15(21)7-8-17/h2-6,9H,7-8,10H2,1H3
InChIKeyVIPPIFAJUNVSML-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.71
Rot. Bonds4

About 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole

2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole (PubChem CID 62991268) has the molecular formula C16H15ClFN3 and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
PubChem CID62991268
Molecular FormulaC16H15ClFN3
Molecular Weight303.77 g/mol
Exact Mass303.09
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole
SMILESCc1ccc(Cn2c(CCCl)nc3c(F)cccc32)cn1
InChIInChI=1S/C16H15ClFN3/c1-11-5-6-12(9-19-11)10-21-14-4-2-3-13(18)16(14)20-15(21)7-8-17/h2-6,9H,7-8,10H2,1H3
InChIKeyVIPPIFAJUNVSML-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole (CID 62991268) is 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole is Cc1ccc(Cn2c(CCCl)nc3c(F)cccc32)cn1.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
The InChIKey is VIPPIFAJUNVSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN3/c1-11-5-6-12(9-19-11)10-21-14-4-2-3-13(18)16(14)20-15(21)7-8-17/h2-6,9H,7-8,10H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole has a molecular weight of 303.77 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-[(6-methyl-3-pyridinyl)methyl]benzimidazole is sourced from PubChem (CID 62991268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).