methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate

C16H10ClF3N2O2 — CID 67201064

IUPACmethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12
InChIInChI=1S/C16H10ClF3N2O2/c1-24-15(23)10-3-2-4-12-13(10)22-14(21-12)9-6-5-8(17)7-11(9)16(18,19)20/h2-7H,1H3,(H,21,22)
InChIKeyCVIFQJOWGOOVRC-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.69
Rot. Bonds2

About methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate

methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate (PubChem CID 67201064) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
PubChem CID67201064
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Namemethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12
InChIInChI=1S/C16H10ClF3N2O2/c1-24-15(23)10-3-2-4-12-13(10)22-14(21-12)9-6-5-8(17)7-11(9)16(18,19)20/h2-7H,1H3,(H,21,22)
InChIKeyCVIFQJOWGOOVRC-UHFFFAOYSA-N
XLogP4.69
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate (CID 67201064) is methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(-c3ccc(Cl)cc3C(F)(F)F)nc12.
What is the InChIKey of methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is CVIFQJOWGOOVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c1-24-15(23)10-3-2-4-12-13(10)22-14(21-12)9-6-5-8(17)7-11(9)16(18,19)20/h2-7H,1H3,(H,21,22).
What are the key properties of methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 354.72 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(trifluoromethyl)phenyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 67201064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).