3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid

C21H12F4N2O3 — CID 66550416

IUPAC3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3F)c2c1
InChIInChI=1S/C21H12F4N2O3/c22-19-15(12-4-7-14(8-5-12)30-21(23,24)25)2-1-3-17(19)27-11-26-16-9-6-13(20(28)29)10-18(16)27/h1-11H,(H,28,29)
InChIKeyQYMJGWIPQGQQNI-UHFFFAOYSA-N
MW416.33 g/mol
LogP5.43
Rot. Bonds4

About 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid

3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 66550416) has the molecular formula C21H12F4N2O3 and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID66550416
Molecular FormulaC21H12F4N2O3
Molecular Weight416.33 g/mol
Exact Mass416.08
IUPAC Name3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3F)c2c1
InChIInChI=1S/C21H12F4N2O3/c22-19-15(12-4-7-14(8-5-12)30-21(23,24)25)2-1-3-17(19)27-11-26-16-9-6-13(20(28)29)10-18(16)27/h1-11H,(H,28,29)
InChIKeyQYMJGWIPQGQQNI-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790606
2-fluoro-3-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 103694068
3-(2,3-dimethylphenyl)benzimidazole-5-carboxylic acid
CID 82790901
3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 53224302
3-(4-chloro-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790998
3-(5-bromo-2-fluorophenyl)benzimidazole-5-carboxylic acid
CID 82790695
3-(3-chlorophenyl)benzimidazole-5-carboxylic acid
CID 82790283
1,2-difluoro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 118854668
3-(4-methoxy-1H-pyrrol-3-yl)benzimidazole-5-carboxylic acid
CID 176893020
3-(4-iodophenyl)benzimidazole-5-carboxylic acid
CID 82790830
3-(2,5-dichloro-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 104727768
6-fluoro-3-[4-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 133089210

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid (CID 66550416) is 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2ncn(-c3cccc(-c4ccc(OC(F)(F)F)cc4)c3F)c2c1.
What is the InChIKey of 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is QYMJGWIPQGQQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F4N2O3/c22-19-15(12-4-7-14(8-5-12)30-21(23,24)25)2-1-3-17(19)27-11-26-16-9-6-13(20(28)29)10-18(16)27/h1-11H,(H,28,29).
What are the key properties of 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid?
3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 416.33 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-3-[4-(trifluoromethoxy)phenyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 66550416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).