2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

C14H14ClFN4 — CID 63295801

IUPAC2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C14H14ClFN4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyNTUNABFNMWNBKL-UHFFFAOYSA-N
MW292.75 g/mol
LogP2.74
Rot. Bonds4

About 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole

2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (PubChem CID 63295801) has the molecular formula C14H14ClFN4 and a molecular weight of 292.75 g/mol. Its IUPAC name is 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
PubChem CID63295801
Molecular FormulaC14H14ClFN4
Molecular Weight292.75 g/mol
Exact Mass292.09
IUPAC Name2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
SMILESCn1ccnc1Cn1c(CCCl)nc2c(F)cccc21
InChIInChI=1S/C14H14ClFN4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3
InChIKeyNTUNABFNMWNBKL-UHFFFAOYSA-N
XLogP2.74
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.75
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The IUPAC name of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole (CID 63295801) is 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole.
What is the SMILES notation for 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The canonical SMILES for 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is Cn1ccnc1Cn1c(CCCl)nc2c(F)cccc21.
What is the InChIKey of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
The InChIKey is NTUNABFNMWNBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN4/c1-19-8-7-17-13(19)9-20-11-4-2-3-10(16)14(11)18-12(20)5-6-15/h2-4,7-8H,5-6,9H2,1H3.
What are the key properties of 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole?
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole has a molecular weight of 292.75 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole is sourced from PubChem (CID 63295801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).