2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid

C11H9F5O3 — CID 62397044

IUPAC2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)O
InChIInChI=1S/C11H9F5O3/c1-9(19,10(12,13)8(17)18)6-2-4-7(5-3-6)11(14,15)16/h2-5,19H,1H3,(H,17,18)
InChIKeyASHYRZKYCRTFHV-UHFFFAOYSA-N
MW284.18 g/mol
LogP2.63
Rot. Bonds3

About 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid

2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 62397044) has the molecular formula C11H9F5O3 and a molecular weight of 284.18 g/mol. Its IUPAC name is 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID62397044
Molecular FormulaC11H9F5O3
Molecular Weight284.18 g/mol
Exact Mass284.05
IUPAC Name2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)O
InChIInChI=1S/C11H9F5O3/c1-9(19,10(12,13)8(17)18)6-2-4-7(5-3-6)11(14,15)16/h2-5,19H,1H3,(H,17,18)
InChIKeyASHYRZKYCRTFHV-UHFFFAOYSA-N
XLogP2.63
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-tert-butylphenyl)-2,2-difluoro-3-hydroxybutanoic acid
CID 62398242
2,2-difluoro-3-hydroxy-3-naphthalen-2-ylbutanoic acid
CID 62398445
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
1,1,1-trifluoro-2-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]propan-2-ol
CID 23528246
2,2,4-trimethyl-4-[4-(trifluoromethyl)phenyl]sulfanylpentanoic acid
CID 162584243
2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 63705318
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-cyclopentyl-2-[4-(trifluoromethyl)phenyl]propanoic acid
CID 67957539
(2S)-2-[4-(trifluoromethyl)phenyl]butan-2-ol
CID 138977962
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
(E)-4,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pent-2-enoic acid
CID 82093337
3-(dimethylamino)-3-[4-(trifluoromethyl)phenyl]butanoic acid
CID 64526799

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid (CID 62397044) is 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid is CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)O.
What is the InChIKey of 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is ASHYRZKYCRTFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5O3/c1-9(19,10(12,13)8(17)18)6-2-4-7(5-3-6)11(14,15)16/h2-5,19H,1H3,(H,17,18).
What are the key properties of 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid?
2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 284.18 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-hydroxy-3-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 62397044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).