4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one

C16H13F3O3 — CID 6611473

IUPAC4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccccc1O
InChIInChI=1S/C16H13F3O3/c17-16(18,19)15(22,11-6-2-1-3-7-11)10-14(21)12-8-4-5-9-13(12)20/h1-9,20,22H,10H2
InChIKeyCSZXSEXMWHMNSJ-UHFFFAOYSA-N
MW310.27 g/mol
LogP3.42
Rot. Bonds4

About 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one

4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one (PubChem CID 6611473) has the molecular formula C16H13F3O3 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one
PubChem CID6611473
Molecular FormulaC16H13F3O3
Molecular Weight310.27 g/mol
Exact Mass310.08
IUPAC Name4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one
SMILESO=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccccc1O
InChIInChI=1S/C16H13F3O3/c17-16(18,19)15(22,11-6-2-1-3-7-11)10-14(21)12-8-4-5-9-13(12)20/h1-9,20,22H,10H2
InChIKeyCSZXSEXMWHMNSJ-UHFFFAOYSA-N
XLogP3.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
4,4,4-trifluoro-3-hydroxy-1-phenyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 53362933
methyl 4-(4,4,4-trifluoro-3-hydroxy-3-phenylbutanoyl)benzoate
CID 59407430
N-ethyl-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 170020626
2-fluoro-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
CID 90497940
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(1S,2R)-2-hydroxycyclopentyl]-3-phenylbutanamide
CID 124725022
1,1,1-trifluoro-2,3-diphenylpropan-2-ol
CID 12697056
1,4-bis(2-hydroxyphenyl)butane-1,4-dione
CID 3624355
(3S)-N-[(2S)-3,3-dimethylbutan-2-yl]-4,4,4-trifluoro-3-hydroxy-3-phenylbutanamide
CID 97339946
N-[(2S)-3,3,3-trifluoro-2-hydroxy-2-phenylpropyl]naphthalene-1-carboxamide
CID 95367365
1-amino-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)cyclopropane-1-carboxamide
CID 119769244
(2R,4E)-1,1,1-trifluoro-4-hydroxyimino-2,4-diphenylbutan-2-ol
CID 72714253

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one (CID 6611473) is 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one is O=C(CC(O)(c1ccccc1)C(F)(F)F)c1ccccc1O.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one?
The InChIKey is CSZXSEXMWHMNSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O3/c17-16(18,19)15(22,11-6-2-1-3-7-11)10-14(21)12-8-4-5-9-13(12)20/h1-9,20,22H,10H2.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one?
4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one has a molecular weight of 310.27 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-1-(2-hydroxyphenyl)-3-phenylbutan-1-one is sourced from PubChem (CID 6611473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).