2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole

C16H14ClFN2O — CID 61029065

IUPAC2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole
SMILESCOc1cccc(Cn2c(CCl)nc3cc(F)ccc32)c1
InChIInChI=1S/C16H14ClFN2O/c1-21-13-4-2-3-11(7-13)10-20-15-6-5-12(18)8-14(15)19-16(20)9-17/h2-8H,9-10H2,1H3
InChIKeyUUBCHOQOKTULDW-UHFFFAOYSA-N
MW304.75 g/mol
LogP3.97
Rot. Bonds4

About 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole

2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole (PubChem CID 61029065) has the molecular formula C16H14ClFN2O and a molecular weight of 304.75 g/mol. Its IUPAC name is 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole
PubChem CID61029065
Molecular FormulaC16H14ClFN2O
Molecular Weight304.75 g/mol
Exact Mass304.08
IUPAC Name2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole
SMILESCOc1cccc(Cn2c(CCl)nc3cc(F)ccc32)c1
InChIInChI=1S/C16H14ClFN2O/c1-21-13-4-2-3-11(7-13)10-20-15-6-5-12(18)8-14(15)19-16(20)9-17/h2-8H,9-10H2,1H3
InChIKeyUUBCHOQOKTULDW-UHFFFAOYSA-N
XLogP3.97
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.75
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[1-[(3-fluorophenyl)methyl]-5-methoxybenzimidazol-2-yl]methanol
CID 82334557
2-(chloromethyl)-5-fluoro-1-(pyridin-4-ylmethyl)benzimidazole
CID 43660334
2-(2-chloroethyl)-1-[(3-chlorophenyl)methyl]-5-fluorobenzimidazole
CID 62533609
2-(chloromethyl)-1-[(3-chlorophenyl)methyl]-6-fluorobenzimidazole
CID 62533960
2-(chloromethyl)-5-fluoro-1-(4-methoxyphenyl)benzimidazole
CID 43660368
1-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenoxy)methyl]benzimidazole
CID 16998087
2-(2-chloroethyl)-5-fluoro-1-[(4-fluorophenyl)methyl]benzimidazole
CID 43666558
2-(chloromethyl)-6-fluoro-1-[(3-fluorophenyl)methyl]-5-iodobenzimidazole
CID 66100212
1-[(3-methoxyphenyl)methyl]-2-(phenoxymethyl)benzimidazole
CID 71620987
2-(2-chloroethyl)-6-fluoro-1-[(3-methylphenyl)methyl]benzimidazole
CID 62376867
2-(chloromethyl)-5-fluoro-1-(2,2,2-trifluoroethyl)benzimidazole
CID 43660106
2-(chloromethyl)-1-[(5-ethylthiophen-2-yl)methyl]-5-fluorobenzimidazole
CID 106005367

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole?
The IUPAC name of 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole (CID 61029065) is 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole.
What is the SMILES notation for 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole?
The canonical SMILES for 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole is COc1cccc(Cn2c(CCl)nc3cc(F)ccc32)c1.
What is the InChIKey of 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole?
The InChIKey is UUBCHOQOKTULDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFN2O/c1-21-13-4-2-3-11(7-13)10-20-15-6-5-12(18)8-14(15)19-16(20)9-17/h2-8H,9-10H2,1H3.
What are the key properties of 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole?
2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole has a molecular weight of 304.75 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-fluoro-1-[(3-methoxyphenyl)methyl]benzimidazole is sourced from PubChem (CID 61029065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).