(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one

C12H13F3O2 — CID 101415809

IUPAC(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one
SMILESCC(=O)C[C@@](C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-8(16)7-11(2,17)9-4-3-5-10(6-9)12(13,14)15/h3-6,17H,7H2,1-2H3/t11-/m1/s1
InChIKeyXIQXHSCDQNRSCK-LLVKDONJSA-N
MW246.23 g/mol
LogP2.89
Rot. Bonds3

About (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one

(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one (PubChem CID 101415809) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one
PubChem CID101415809
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one
SMILESCC(=O)C[C@@](C)(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O2/c1-8(16)7-11(2,17)9-4-3-5-10(6-9)12(13,14)15/h3-6,17H,7H2,1-2H3/t11-/m1/s1
InChIKeyXIQXHSCDQNRSCK-LLVKDONJSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Mls002638215
CID 223673
4-Hydroxy-3,4-diphenyl-cyclopent-2-enone
CID 227383
4,4,4-Trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
(E)-6,6,6-trifluoro-5-hydroxy-1,5-diphenylhex-1-en-3-one
CID 5290861
6,6,7,7-Tetrafluoro-5-hydroxy-1,5-diphenyl-1-hepten-3-one
CID 5290862
3-[alpha-Hydroxy-4-(trifluoromethyl)benzyl]-3-butene-2-one
CID 9859651
1,1,1,7,7,7-Hexafluoro-2,6-dihydroxy-3-phenyl-2,6-bis(trifluoromethyl)heptan-4-one
CID 59101
3,3,3-Trifluoro-2-hydroxy-2-phenylpropanoic acid
CID 9855943
3-Hydroxy-3-phenylbutan-2-one
CID 233220
3-Hydroxy-3-phenylpentanoic acid
CID 297250
2-(3,5-Bis(trifluoromethyl)phenyl)propan-2-ol
CID 620779
5,5,5-Trifluoro-4-hydroxy-4-phenylpentan-2-one
CID 2853535

Frequently Asked Questions

What is the IUPAC name of (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one?
The IUPAC name of (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one (CID 101415809) is (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one.
What is the SMILES notation for (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one?
The canonical SMILES for (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one is CC(=O)C[C@@](C)(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one?
The InChIKey is XIQXHSCDQNRSCK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-8(16)7-11(2,17)9-4-3-5-10(6-9)12(13,14)15/h3-6,17H,7H2,1-2H3/t11-/m1/s1.
What are the key properties of (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one?
(4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one has a molecular weight of 246.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-hydroxy-4-[3-(trifluoromethyl)phenyl]pentan-2-one is sourced from PubChem (CID 101415809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).