3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid

C14H12F3NO3 — CID 23088022

IUPAC3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)(n1cccc1)C(F)(F)F
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)13(12(20)21,18-7-1-2-8-18)9-10-3-5-11(19)6-4-10/h1-8,19H,9H2,(H,20,21)
InChIKeyXSZLMFUCEBKGOF-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.78
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid

3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid (PubChem CID 23088022) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid
PubChem CID23088022
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid
SMILESO=C(O)C(Cc1ccc(O)cc1)(n1cccc1)C(F)(F)F
InChIInChI=1S/C14H12F3NO3/c15-14(16,17)13(12(20)21,18-7-1-2-8-18)9-10-3-5-11(19)6-4-10/h1-8,19H,9H2,(H,20,21)
InChIKeyXSZLMFUCEBKGOF-UHFFFAOYSA-N
XLogP2.78
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Phenopicolinic acid
CID 3043792
2-phenyl-2-(1H-pyrrol-1-yl)acetic acid
CID 2741447
(2S)-2-phenyl-2-pyrrol-1-yl-ethanoic acid
CID 13267971
2-[3-(4-Hydroxybenzoyl)pyrrol-1-yl]acetic acid
CID 10988541
Polyaxibetaine
CID 46210882
3-(4-Hydroxyphenyl)-1-pyrrol-1-ylpropan-1-one
CID 24741402
3-(4-Hydroxyphenyl)-2-(1h-pyrrol-1-yl)propanoic acid
CID 184460
(2S)-2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic Acid
CID 10453782
2-Pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
CID 23088054
2-(3,4-Difluorophenyl)-2-pyrrol-1-ylacetic acid
CID 23092035
3-(2,5-Dihydroxypyrrol-1-yl)-3-(3-fluoro-4-hydroxyphenyl)propanoic acid
CID 57183007
methyl (2S)-2-pyrrol-1-yl-3-[4-(trifluoromethylsulfonyloxy)phenyl]propanoate
CID 59096726

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid (CID 23088022) is 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid is O=C(O)C(Cc1ccc(O)cc1)(n1cccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid?
The InChIKey is XSZLMFUCEBKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c15-14(16,17)13(12(20)21,18-7-1-2-8-18)9-10-3-5-11(19)6-4-10/h1-8,19H,9H2,(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid?
3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid has a molecular weight of 299.25 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]-2-pyrrol-1-ylpropanoic acid is sourced from PubChem (CID 23088022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).