methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

C16H10ClF3N2O2 — CID 68663445

IUPACmethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(-c3cc(C(F)(F)F)ccc3Cl)c2c1
InChIInChI=1S/C16H10ClF3N2O2/c1-24-15(23)9-2-5-12-14(6-9)22(8-21-12)13-7-10(16(18,19)20)3-4-11(13)17/h2-8H,1H3
InChIKeyBKRVJAKPIHNFEK-UHFFFAOYSA-N
MW354.72 g/mol
LogP4.48
Rot. Bonds2

About methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate

methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 68663445) has the molecular formula C16H10ClF3N2O2 and a molecular weight of 354.72 g/mol. Its IUPAC name is methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
PubChem CID68663445
Molecular FormulaC16H10ClF3N2O2
Molecular Weight354.72 g/mol
Exact Mass354.04
IUPAC Namemethyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(-c3cc(C(F)(F)F)ccc3Cl)c2c1
InChIInChI=1S/C16H10ClF3N2O2/c1-24-15(23)9-2-5-12-14(6-9)22(8-21-12)13-7-10(16(18,19)20)3-4-11(13)17/h2-8H,1H3
InChIKeyBKRVJAKPIHNFEK-UHFFFAOYSA-N
XLogP4.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
methyl 3-acetylbenzimidazole-5-carboxylate
CID 12795316
methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
3-(4-chloro-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790998
methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate
CID 89494457
methyl 4-chloro-3-(2,2,2-trifluoroethoxy)benzoate
CID 90111403
methyl 3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 164580306
methyl 1-(2-bromophenyl)benzimidazole-5-carboxylate
CID 67372009
3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid
CID 176893020
methyl 3-[2-chloro-5-(trifluoromethyl)anilino]-4-nitrobenzoate
CID 68663801
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
3-[3-chloro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]benzimidazole-5-carboxylic acid
CID 121399312

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate (CID 68663445) is methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2ncn(-c3cc(C(F)(F)F)ccc3Cl)c2c1.
What is the InChIKey of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is BKRVJAKPIHNFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O2/c1-24-15(23)9-2-5-12-14(6-9)22(8-21-12)13-7-10(16(18,19)20)3-4-11(13)17/h2-8H,1H3.
What are the key properties of methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate?
methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 354.72 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-chloro-5-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 68663445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).