3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid

C16H14F3NO4 — CID 138057849

IUPAC3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid
SMILESO=C(O)CC(O)c1ccccc1-c1cccc(C(O)C(F)(F)F)n1
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)15(24)12-7-3-6-11(20-12)9-4-1-2-5-10(9)13(21)8-14(22)23/h1-7,13,15,21,24H,8H2,(H,22,23)
InChIKeyXAHLGSNTLAHDFZ-UHFFFAOYSA-N
MW341.29 g/mol
LogP2.85
Rot. Bonds5

About 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid

3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid (PubChem CID 138057849) has the molecular formula C16H14F3NO4 and a molecular weight of 341.29 g/mol. Its IUPAC name is 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid
PubChem CID138057849
Molecular FormulaC16H14F3NO4
Molecular Weight341.29 g/mol
Exact Mass341.09
IUPAC Name3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid
SMILESO=C(O)CC(O)c1ccccc1-c1cccc(C(O)C(F)(F)F)n1
InChIInChI=1S/C16H14F3NO4/c17-16(18,19)15(24)12-7-3-6-11(20-12)9-4-1-2-5-10(9)13(21)8-14(22)23/h1-7,13,15,21,24H,8H2,(H,22,23)
InChIKeyXAHLGSNTLAHDFZ-UHFFFAOYSA-N
XLogP2.85
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.29
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 94425338
6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-2-carboxylate
CID 140749336
(3S)-3-(2-chlorophenyl)-3-hydroxypropanoic acid
CID 11975499
4,4,4-trifluoro-3-pyridin-2-ylbutanoic acid
CID 82534716
2-(difluoromethyl)-6-phenylpyridine
CID 151332992
(1R)-1-[6-[6-[(1R)-1-hydroxy-2,2-dimethylpropyl]-2-pyridinyl]-2-pyridinyl]-2,2-dimethylpropan-1-ol
CID 11198247
2-methyl-2-[2-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]propanoic acid
CID 84738339
3-[2-(trifluoromethyl)phenyl]pentanedioic acid
CID 66618920
(1R)-2-(tert-butylamino)-1-[6-(2-methylphenyl)-2-pyridinyl]ethanol
CID 155154266
3-naphthalen-1-yl-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 3764471
benzyl N-[[4-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-2-yl]methyl]carbamate
CID 121479410
3-hydroxy-4-(2-phenylphenyl)butanoic acid
CID 53424527

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid?
The IUPAC name of 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid (CID 138057849) is 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid.
What is the SMILES notation for 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid?
The canonical SMILES for 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid is O=C(O)CC(O)c1ccccc1-c1cccc(C(O)C(F)(F)F)n1.
What is the InChIKey of 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid?
The InChIKey is XAHLGSNTLAHDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4/c17-16(18,19)15(24)12-7-3-6-11(20-12)9-4-1-2-5-10(9)13(21)8-14(22)23/h1-7,13,15,21,24H,8H2,(H,22,23).
What are the key properties of 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid?
3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid has a molecular weight of 341.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-[2-[6-(2,2,2-trifluoro-1-hydroxyethyl)-2-pyridinyl]phenyl]propanoic acid is sourced from PubChem (CID 138057849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).