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

C18H14F3NO3 — CID 71051811

IUPAC3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=CN(c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)25-16-6-4-15(5-7-16)22-9-8-14(11-22)12-2-1-3-13(10-12)17(23)24/h1-7,10-11H,8-9H2,(H,23,24)
InChIKeyKRVNLYCKMWQBCP-UHFFFAOYSA-N
MW349.31 g/mol
LogP4.53
Rot. Bonds4

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

3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid (PubChem CID 71051811) has the molecular formula C18H14F3NO3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid
PubChem CID71051811
Molecular FormulaC18H14F3NO3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(C2=CN(c3ccc(OC(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C18H14F3NO3/c19-18(20,21)25-16-6-4-15(5-7-16)22-9-8-14(11-22)12-2-1-3-13(10-12)17(23)24/h1-7,10-11H,8-9H2,(H,23,24)
InChIKeyKRVNLYCKMWQBCP-UHFFFAOYSA-N
XLogP4.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301
3-[2-hydroxy-4-(trifluoromethoxy)phenyl]benzoic acid
CID 171115617
4-(trifluoromethoxy)benzoic acid;hydrochloride
CID 70271899
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
3-[[4-(trifluoromethoxy)benzoyl]amino]benzoic acid;hydrochloride
CID 67278377
1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 55739423
3-fluoro-5-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 53228260
[4-(3-fluorobenzoyl)piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 32522141
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;4-[6-(4-fluorophenyl)-1,2-benzoxazol-3-yl]benzoic acid;3-[6-[4-(trifluoromethoxy)phenyl]-1,2-benzoxazol-3-yl]benzoic acid
CID 160647810
3-(1-methyl-2,5-dihydropyrrol-3-yl)benzoic acid
CID 105455118
3-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 53211302

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid (CID 71051811) is 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid is O=C(O)c1cccc(C2=CN(c3ccc(OC(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid?
The InChIKey is KRVNLYCKMWQBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO3/c19-18(20,21)25-16-6-4-15(5-7-16)22-9-8-14(11-22)12-2-1-3-13(10-12)17(23)24/h1-7,10-11H,8-9H2,(H,23,24).
What are the key properties of 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid?
3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid has a molecular weight of 349.31 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethoxy)phenyl]-2,3-dihydropyrrol-4-yl]benzoic acid is sourced from PubChem (CID 71051811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).