methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate

C16H12ClFN2O2 — CID 67276827

IUPACmethyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)n2Cc1ccc(F)cc1
InChIInChI=1S/C16H12ClFN2O2/c1-22-15(21)11-4-7-14-13(8-11)19-16(17)20(14)9-10-2-5-12(18)6-3-10/h2-8H,9H2,1H3
InChIKeyUTRTZFFZMNYRQV-UHFFFAOYSA-N
MW318.74 g/mol
LogP3.66
Rot. Bonds3

About methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate

methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate (PubChem CID 67276827) has the molecular formula C16H12ClFN2O2 and a molecular weight of 318.74 g/mol. Its IUPAC name is methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
PubChem CID67276827
Molecular FormulaC16H12ClFN2O2
Molecular Weight318.74 g/mol
Exact Mass318.06
IUPAC Namemethyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Cl)n2Cc1ccc(F)cc1
InChIInChI=1S/C16H12ClFN2O2/c1-22-15(21)11-4-7-14-13(8-11)19-16(17)20(14)9-10-2-5-12(18)6-3-10/h2-8H,9H2,1H3
InChIKeyUTRTZFFZMNYRQV-UHFFFAOYSA-N
XLogP3.66
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.74
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate (CID 67276827) is methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Cl)n2Cc1ccc(F)cc1.
What is the InChIKey of methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate?
The InChIKey is UTRTZFFZMNYRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN2O2/c1-22-15(21)11-4-7-14-13(8-11)19-16(17)20(14)9-10-2-5-12(18)6-3-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate?
methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate has a molecular weight of 318.74 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 67276827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).