(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one

C18H12ClF3O — CID 162539733

IUPAC(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
SMILESO=C(C[C@@H](C#Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3O/c19-16-10-7-14(8-11-16)17(23)12-15(18(20,21)22)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,15H,12H2/t15-/m1/s1
InChIKeyCZFWKJSQCFUAOQ-OAHLLOKOSA-N
MW336.74 g/mol
LogP5.14
Rot. Bonds3

About (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one

(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one (PubChem CID 162539733) has the molecular formula C18H12ClF3O and a molecular weight of 336.74 g/mol. Its IUPAC name is (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one.

Molecular Properties

Compound Name(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
PubChem CID162539733
Molecular FormulaC18H12ClF3O
Molecular Weight336.74 g/mol
Exact Mass336.05
IUPAC Name(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
SMILESO=C(C[C@@H](C#Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C18H12ClF3O/c19-16-10-7-14(8-11-16)17(23)12-15(18(20,21)22)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,15H,12H2/t15-/m1/s1
InChIKeyCZFWKJSQCFUAOQ-OAHLLOKOSA-N
XLogP5.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.74
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539740
(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539732
(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
CID 162539706
1-(4-chlorophenyl)-5-phenylpent-4-yn-1-one
CID 132582626
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-3-phenylpentanoic acid
CID 70063150
[2-(4-chlorophenyl)-2-oxoethyl]-diethyl-(3-phenylprop-2-ynyl)azanium bromide
CID 146050956
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
(2R)-2-(4-chlorophenyl)-4-oxo-4-phenylbutanoic acid
CID 1483936
1-(4-chlorophenyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)ethanone
CID 102722486

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
The IUPAC name of (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one (CID 162539733) is (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one.
What is the SMILES notation for (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
The canonical SMILES for (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one is O=C(C[C@@H](C#Cc1ccccc1)C(F)(F)F)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
The InChIKey is CZFWKJSQCFUAOQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12ClF3O/c19-16-10-7-14(8-11-16)17(23)12-15(18(20,21)22)9-6-13-4-2-1-3-5-13/h1-5,7-8,10-11,15H,12H2/t15-/m1/s1.
What are the key properties of (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one?
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one has a molecular weight of 336.74 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one is sourced from PubChem (CID 162539733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).