4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid

C11H11F3O3 — CID 83959683

IUPAC4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
SMILESCCC(O)(c1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-2-10(17,11(12,13)14)8-5-3-7(4-6-8)9(15)16/h3-6,17H,2H2,1H3,(H,15,16)
InChIKeyWZKZOJOJTDZLPF-UHFFFAOYSA-N
MW248.20 g/mol
LogP2.54
Rot. Bonds3

About 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid

4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid (PubChem CID 83959683) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
PubChem CID83959683
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
SMILESCCC(O)(c1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C11H11F3O3/c1-2-10(17,11(12,13)14)8-5-3-7(4-6-8)9(15)16/h3-6,17H,2H2,1H3,(H,15,16)
InChIKeyWZKZOJOJTDZLPF-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid
CID 83959452
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
CID 83958412
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
4-[2-(4-carboxyphenyl)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzoic acid
CID 160850073
4-[2-(4-carboxyphenyl)-1,1,2,2-tetrafluoroethyl]benzoic acid
CID 86052762
1,1,1-trifluoro-2-(4-propoxyphenyl)butan-2-ol
CID 83957964
2-(4-benzylcyclohexyl)-2-cyclopropyl-1-[4-[(2S)-1,1,1-trifluoro-2-hydroxybutan-2-yl]phenyl]ethanone
CID 143379376
propanoic acid;terephthalic acid
CID 158352815
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
terephthalic acid
CID 160582437
4-tert-butylbenzoic acid;copper
CID 67780260

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid (CID 83959683) is 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid is CCC(O)(c1ccc(C(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid?
The InChIKey is WZKZOJOJTDZLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-2-10(17,11(12,13)14)8-5-3-7(4-6-8)9(15)16/h3-6,17H,2H2,1H3,(H,15,16).
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid?
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid has a molecular weight of 248.20 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid is sourced from PubChem (CID 83959683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).