3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

C12H12F4O3 — CID 115351240

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F4O3/c1-11(2,10(18)19)9(17)6-3-7(12(14,15)16)5-8(13)4-6/h3-5,9,17H,1-2H3,(H,18,19)
InChIKeyMRBUKAYLDYHEKC-UHFFFAOYSA-N
MW280.22 g/mol
LogP2.99
Rot. Bonds3

About 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid

3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 115351240) has the molecular formula C12H12F4O3 and a molecular weight of 280.22 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID115351240
Molecular FormulaC12H12F4O3
Molecular Weight280.22 g/mol
Exact Mass280.07
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCC(C)(C(=O)O)C(O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H12F4O3/c1-11(2,10(18)19)9(17)6-3-7(12(14,15)16)5-8(13)4-6/h3-5,9,17H,1-2H3,(H,18,19)
InChIKeyMRBUKAYLDYHEKC-UHFFFAOYSA-N
XLogP2.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.22
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-1-ol
CID 97294480
(1R,2R)-1-amino-1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-ol
CID 131320049
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 175586599
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-amine;hydrochloride
CID 171242162
(1R)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294442
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butan-1-ol
CID 97294441
4-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]pentanoic acid
CID 113292119
2-cyclopropyl-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
CID 175668568
1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanamine
CID 18543066
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid (CID 115351240) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid is CC(C)(C(=O)O)C(O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is MRBUKAYLDYHEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4O3/c1-11(2,10(18)19)9(17)6-3-7(12(14,15)16)5-8(13)4-6/h3-5,9,17H,1-2H3,(H,18,19).
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 280.22 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115351240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).