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

C12H13F3O3 — CID 83959452

IUPAC4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid
SMILESCCCC(O)(c1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-2-7-11(18,12(13,14)15)9-5-3-8(4-6-9)10(16)17/h3-6,18H,2,7H2,1H3,(H,16,17)
InChIKeyYTUGUBYAEZIKDI-UHFFFAOYSA-N
MW262.23 g/mol
LogP2.93
Rot. Bonds4

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

4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid (PubChem CID 83959452) has the molecular formula C12H13F3O3 and a molecular weight of 262.23 g/mol. Its IUPAC name is 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid
PubChem CID83959452
Molecular FormulaC12H13F3O3
Molecular Weight262.23 g/mol
Exact Mass262.08
IUPAC Name4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid
SMILESCCCC(O)(c1ccc(C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C12H13F3O3/c1-2-7-11(18,12(13,14)15)9-5-3-8(4-6-9)10(16)17/h3-6,18H,2,7H2,1H3,(H,16,17)
InChIKeyYTUGUBYAEZIKDI-UHFFFAOYSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
2-(4-aminophenyl)-1,1,1-trifluoropentan-2-ol
CID 118144058
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
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
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
propanoic acid;terephthalic acid
CID 158352815
1-(4-tert-butylphenyl)-2-hydroxy-2-methylpentan-1-one
CID 175510955
terephthalic acid
CID 160582437
CID 67550053
CID 67550053
4-tert-butylbenzoic acid;copper
CID 67780260
copper 4-tert-butylbenzoic acid
CID 54604773

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid?
The IUPAC name of 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid (CID 83959452) is 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid.
What is the SMILES notation for 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid?
The canonical SMILES for 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid is CCCC(O)(c1ccc(C(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid?
The InChIKey is YTUGUBYAEZIKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O3/c1-2-7-11(18,12(13,14)15)9-5-3-8(4-6-9)10(16)17/h3-6,18H,2,7H2,1H3,(H,16,17).
What are the key properties of 4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid?
4-(1,1,1-trifluoro-2-hydroxypentan-2-yl)benzoic acid has a molecular weight of 262.23 g/mol, XLogP of 2.93, 4 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-hydroxypentan-2-yl)benzoic acid is sourced from PubChem (CID 83959452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).