1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one

C24H19F3O — CID 171060339

IUPAC1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
SMILESO=C(CCC(C#Cc1ccccc1)CC(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C24H19F3O/c25-24(26,27)17-19(11-10-18-6-2-1-3-7-18)12-15-23(28)22-14-13-20-8-4-5-9-21(20)16-22/h1-9,13-14,16,19H,12,15,17H2
InChIKeyYOPPYFGIWNHMEM-UHFFFAOYSA-N
MW380.41 g/mol
LogP6.42
Rot. Bonds5

About 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one

1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one (PubChem CID 171060339) has the molecular formula C24H19F3O and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
PubChem CID171060339
Molecular FormulaC24H19F3O
Molecular Weight380.41 g/mol
Exact Mass380.14
IUPAC Name1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
SMILESO=C(CCC(C#Cc1ccccc1)CC(F)(F)F)c1ccc2ccccc2c1
InChIInChI=1S/C24H19F3O/c25-24(26,27)17-19(11-10-18-6-2-1-3-7-18)12-15-23(28)22-14-13-20-8-4-5-9-21(20)16-22/h1-9,13-14,16,19H,12,15,17H2
InChIKeyYOPPYFGIWNHMEM-UHFFFAOYSA-N
XLogP6.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 56.42
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

6-(3-methylphenyl)-1-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one
CID 171060378
1,4-dinaphthalen-2-ylbutane-1,4-dione
CID 593323
1,4,6-triphenylhex-5-yn-1-one
CID 166443450
1-naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]ethanone
CID 154014777
naphthalene-2-carboxylic acid
CID 175967775
CID 87197273
CID 87197273
(3S)-1-(4-methoxyphenyl)-5-phenyl-3-(trifluoromethyl)pent-4-yn-1-one
CID 162539732
naphthalene-2-carboxylic acid;dihydrochloride
CID 70357946
8-hydroxy-1-naphthalen-2-yloctan-1-one
CID 23072385
7-hydroxy-1-naphthalen-2-ylheptan-1-one
CID 142086733
2-tert-butylsulfanyl-1-naphthalen-2-ylethanone
CID 60645601
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
The IUPAC name of 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one (CID 171060339) is 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one.
What is the SMILES notation for 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
The canonical SMILES for 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one is O=C(CCC(C#Cc1ccccc1)CC(F)(F)F)c1ccc2ccccc2c1.
What is the InChIKey of 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
The InChIKey is YOPPYFGIWNHMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3O/c25-24(26,27)17-19(11-10-18-6-2-1-3-7-18)12-15-23(28)22-14-13-20-8-4-5-9-21(20)16-22/h1-9,13-14,16,19H,12,15,17H2.
What are the key properties of 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one?
1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one has a molecular weight of 380.41 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-2-yl-6-phenyl-4-(2,2,2-trifluoroethyl)hex-5-yn-1-one is sourced from PubChem (CID 171060339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).