3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one

C11H11F3O3 — CID 71379717

IUPAC3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(O)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3/c1-6(15)9(16)10(17)7-3-2-4-8(5-7)11(12,13)14/h2-5,9-10,16-17H,1H3
InChIKeyFLRXNRUXWPIRJB-UHFFFAOYSA-N
MW248.20 g/mol
LogP1.69
Rot. Bonds3

About 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one

3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one (PubChem CID 71379717) has the molecular formula C11H11F3O3 and a molecular weight of 248.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
PubChem CID71379717
Molecular FormulaC11H11F3O3
Molecular Weight248.20 g/mol
Exact Mass248.07
IUPAC Name3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
SMILESCC(=O)C(O)C(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H11F3O3/c1-6(15)9(16)10(17)7-3-2-4-8(5-7)11(12,13)14/h2-5,9-10,16-17H,1H3
InChIKeyFLRXNRUXWPIRJB-UHFFFAOYSA-N
XLogP1.69
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-1-[3-(trifluoromethyl)phenyl]propan-2-one
CID 70513343
4-hydroxy-2,3-dimethyl-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 79414458
2-methoxy-3-methyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 116712081
2-propyl-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 115792392
(2S)-2-amino-3,3-dimethyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]butanamide
CID 61180251
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
2,2-difluoro-3-hydroxy-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 62396852
3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol
CID 59652784
3-bromo-1-[3-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171860229
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]hydroxylamine
CID 124574091
ethyl 2-hydroxy-3-[3-(trifluoromethyl)phenyl]butanoate
CID 66290861
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one?
The IUPAC name of 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one (CID 71379717) is 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one.
What is the SMILES notation for 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one?
The canonical SMILES for 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one is CC(=O)C(O)C(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one?
The InChIKey is FLRXNRUXWPIRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3O3/c1-6(15)9(16)10(17)7-3-2-4-8(5-7)11(12,13)14/h2-5,9-10,16-17H,1H3.
What are the key properties of 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one?
3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one has a molecular weight of 248.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one is sourced from PubChem (CID 71379717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).