3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid

C14H17F3O3 — CID 62397829

IUPAC3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-8(2)11(12(18)19)13(3,20)9-5-4-6-10(7-9)14(15,16)17/h4-8,11,20H,1-3H3,(H,18,19)
InChIKeySAXWDEDKYNEDGE-UHFFFAOYSA-N
MW290.28 g/mol
LogP3.27
Rot. Bonds4

About 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid

3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 62397829) has the molecular formula C14H17F3O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
PubChem CID62397829
Molecular FormulaC14H17F3O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC Name3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid
SMILESCC(C)C(C(=O)O)C(C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H17F3O3/c1-8(2)11(12(18)19)13(3,20)9-5-4-6-10(7-9)14(15,16)17/h4-8,11,20H,1-3H3,(H,18,19)
InChIKeySAXWDEDKYNEDGE-UHFFFAOYSA-N
XLogP3.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-3-(3-hydroxyphenyl)-2-propan-2-ylbutanoic acid
CID 62398430
3-(2,6-difluorophenyl)-3-hydroxy-2-propan-2-ylbutanoic acid
CID 62397035
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
3-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylbutanoic acid
CID 43351604
2-methyl-3-[methyl-[2-methyl-2-[3-(trifluoromethyl)phenyl]propanoyl]amino]propanoic acid
CID 119228005
2-propyl-2-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 63541225
2-amino-2,3-dimethyl-3-[3-(trifluoromethyl)phenyl]butanoic acid
CID 115050963
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
(2S)-3-methyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]butanoic acid
CID 11652705
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
4-amino-3,4-dimethyl-3-[3-(trifluoromethyl)phenyl]pentanoic acid
CID 66090950
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid (CID 62397829) is 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid is CC(C)C(C(=O)O)C(C)(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is SAXWDEDKYNEDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3O3/c1-8(2)11(12(18)19)13(3,20)9-5-4-6-10(7-9)14(15,16)17/h4-8,11,20H,1-3H3,(H,18,19).
What are the key properties of 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid?
3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 290.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-propan-2-yl-3-[3-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 62397829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).