(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one

C18H12ClF3O — CID 162539706

IUPAC(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
SMILESO=C(C[C@@H](C#Cc1ccc(Cl)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H12ClF3O/c19-16-10-7-13(8-11-16)6-9-15(12-17(23)18(20,21)22)14-4-2-1-3-5-14/h1-5,7-8,10-11,15H,12H2/t15-/m1/s1
InChIKeyJQKVEBCHJPKRDL-OAHLLOKOSA-N
MW336.74 g/mol
LogP5.00
Rot. Bonds3

About (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one

(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one (PubChem CID 162539706) has the molecular formula C18H12ClF3O and a molecular weight of 336.74 g/mol. Its IUPAC name is (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one.

Molecular Properties

Compound Name(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
PubChem CID162539706
Molecular FormulaC18H12ClF3O
Molecular Weight336.74 g/mol
Exact Mass336.05
IUPAC Name(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one
SMILESO=C(C[C@@H](C#Cc1ccc(Cl)cc1)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H12ClF3O/c19-16-10-7-13(8-11-16)6-9-15(12-17(23)18(20,21)22)14-4-2-1-3-5-14/h1-5,7-8,10-11,15H,12H2/t15-/m1/s1
InChIKeyJQKVEBCHJPKRDL-OAHLLOKOSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 55.00
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

(4R)-4-(3-bromophenyl)-1,1,1-trifluoro-6-phenylhex-5-yn-2-one
CID 162539698
1,1,1-trifluoro-4-phenylocta-5,7-diyn-2-one
CID 122379739
(3S)-5-(4-chlorophenyl)-1-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539740
(3S)-1-(4-chlorophenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539733
(4R)-1,1-difluoro-4,6-diphenylhex-5-yn-2-one
CID 134949108
N-methyl-3,5-diphenylpent-4-ynamide
CID 135041577
(3R)-6,6,6-trifluoro-5-oxo-3-phenylhexanoic acid
CID 11459617
3-[(1R)-1-(4-chlorophenyl)-3-phenylprop-2-ynyl]pentane-2,4-dione
CID 102312739
3-(4-bromophenyl)-1,5-diphenylpent-4-yn-1-one
CID 71723905
4-(4-chlorophenyl)-1-phenylbut-3-yn-1-ol
CID 166064511
1-chloro-3-[(3R)-3-phenylpent-1-ynyl]benzene
CID 138911197
1,4,6-triphenylhex-5-yn-1-one
CID 166443450

Frequently Asked Questions

What is the IUPAC name of (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one?
The IUPAC name of (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one (CID 162539706) is (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one.
What is the SMILES notation for (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one?
The canonical SMILES for (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one is O=C(C[C@@H](C#Cc1ccc(Cl)cc1)c1ccccc1)C(F)(F)F.
What is the InChIKey of (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one?
The InChIKey is JQKVEBCHJPKRDL-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H12ClF3O/c19-16-10-7-13(8-11-16)6-9-15(12-17(23)18(20,21)22)14-4-2-1-3-5-14/h1-5,7-8,10-11,15H,12H2/t15-/m1/s1.
What are the key properties of (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one?
(4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one has a molecular weight of 336.74 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-(4-chlorophenyl)-1,1,1-trifluoro-4-phenylhex-5-yn-2-one is sourced from PubChem (CID 162539706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).