1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole

C17H14ClFN2 — CID 66410407

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole
SMILESFc1cccc2c1nc(CCl)n2CC1Cc2ccccc21
InChIInChI=1S/C17H14ClFN2/c18-9-16-20-17-14(19)6-3-7-15(17)21(16)10-12-8-11-4-1-2-5-13(11)12/h1-7,12H,8-10H2
InChIKeyXTCVHMLITJGOPY-UHFFFAOYSA-N
MW300.76 g/mol
LogP4.25
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole (PubChem CID 66410407) has the molecular formula C17H14ClFN2 and a molecular weight of 300.76 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole
PubChem CID66410407
Molecular FormulaC17H14ClFN2
Molecular Weight300.76 g/mol
Exact Mass300.08
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole
SMILESFc1cccc2c1nc(CCl)n2CC1Cc2ccccc21
InChIInChI=1S/C17H14ClFN2/c18-9-16-20-17-14(19)6-3-7-15(17)21(16)10-12-8-11-4-1-2-5-13(11)12/h1-7,12H,8-10H2
InChIKeyXTCVHMLITJGOPY-UHFFFAOYSA-N
XLogP4.25
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.76
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole 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 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole (CID 66410407) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole is Fc1cccc2c1nc(CCl)n2CC1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole?
The InChIKey is XTCVHMLITJGOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN2/c18-9-16-20-17-14(19)6-3-7-15(17)21(16)10-12-8-11-4-1-2-5-13(11)12/h1-7,12H,8-10H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole has a molecular weight of 300.76 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-(chloromethyl)-4-fluorobenzimidazole is sourced from PubChem (CID 66410407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).