4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid

C18H12F3NO3 — CID 58156909

IUPAC4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccn(-c3ccccc3OC(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)25-16-4-2-1-3-15(16)22-10-9-14(11-22)12-5-7-13(8-6-12)17(23)24/h1-11H,(H,23,24)
InChIKeyFJTCBXZKQSMGJB-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.74
Rot. Bonds4

About 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid

4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid (PubChem CID 58156909) has the molecular formula C18H12F3NO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
PubChem CID58156909
Molecular FormulaC18H12F3NO3
Molecular Weight347.29 g/mol
Exact Mass347.08
IUPAC Name4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccn(-c3ccccc3OC(F)(F)F)c2)cc1
InChIInChI=1S/C18H12F3NO3/c19-18(20,21)25-16-4-2-1-3-15(16)22-10-9-14(11-22)12-5-7-13(8-6-12)17(23)24/h1-11H,(H,23,24)
InChIKeyFJTCBXZKQSMGJB-UHFFFAOYSA-N
XLogP4.74
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(2-fluorophenyl)pyrrol-3-yl]benzoic acid
CID 58156697
ethane;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
CID 143217796
4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrol-3-yl]benzoic acid;4-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 157067494
4-[2-(trifluoromethoxy)anilino]benzoic acid
CID 62232189
4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid
CID 58156749
4-[[2-(trifluoromethoxy)phenyl]sulfonylamino]benzoic acid
CID 18274848
4-[2-[3-[2-(trifluoromethoxy)phenyl]propanoylamino]ethyl]benzoic acid
CID 119168879
potassium;hydride;4-phenylbenzoic acid
CID 173045180
sodium;hydride;4-phenylbenzoic acid
CID 173392993
5-[2-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzoic acid
CID 118831979
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid (CID 58156909) is 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid is O=C(O)c1ccc(-c2ccn(-c3ccccc3OC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid?
The InChIKey is FJTCBXZKQSMGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3/c19-18(20,21)25-16-4-2-1-3-15(16)22-10-9-14(11-22)12-5-7-13(8-6-12)17(23)24/h1-11H,(H,23,24).
What are the key properties of 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid?
4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid has a molecular weight of 347.29 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 58156909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).