4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one

C17H12F6O2 — CID 53362933

IUPAC4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H12F6O2/c18-16(19,20)13-8-6-12(7-9-13)15(25,17(21,22)23)10-14(24)11-4-2-1-3-5-11/h1-9,25H,10H2
InChIKeyXZUBGHMBZABTMM-UHFFFAOYSA-N
MW362.27 g/mol
LogP4.73
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one

4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one (PubChem CID 53362933) has the molecular formula C17H12F6O2 and a molecular weight of 362.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
PubChem CID53362933
Molecular FormulaC17H12F6O2
Molecular Weight362.27 g/mol
Exact Mass362.07
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
SMILESO=C(CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)c1ccccc1
InChIInChI=1S/C17H12F6O2/c18-16(19,20)13-8-6-12(7-9-13)15(25,17(21,22)23)10-14(24)11-4-2-1-3-5-11/h1-9,25H,10H2
InChIKeyXZUBGHMBZABTMM-UHFFFAOYSA-N
XLogP4.73
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-(3,5-dichlorophenyl)-4,4,4-trifluoro-3-hydroxy-1-[4-(trifluoromethyl)phenyl]butan-1-one
CID 122213441
methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate
CID 59407430
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
CID 2842607
(3S)-4,4,4-trifluoro-3-hydroxy-3-(9-methylcarbazol-3-yl)-1-phenylbutan-1-one
CID 1068483
CID 175394574
CID 175394574
4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one
CID 6611473
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
N-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 155676275
(3R)-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 101378731
1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
CID 102266574
CID 161391832
CID 161391832

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one (CID 53362933) is 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one is O=C(CC(O)(c1ccc(C(F)(F)F)cc1)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
The InChIKey is XZUBGHMBZABTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O2/c18-16(19,20)13-8-6-12(7-9-13)15(25,17(21,22)23)10-14(24)11-4-2-1-3-5-11/h1-9,25H,10H2.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one?
4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one has a molecular weight of 362.27 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one is sourced from PubChem (CID 53362933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).