1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one

C16H17F3O — CID 102169250

IUPAC1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
SMILESCCCCCCC#CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)16(17,18)19/h9-12H,2-6H2,1H3
InChIKeyMDEXMRYTQKVHMF-UHFFFAOYSA-N
MW282.31 g/mol
LogP4.86
Rot. Bonds5

About 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one

1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one (PubChem CID 102169250) has the molecular formula C16H17F3O and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
PubChem CID102169250
Molecular FormulaC16H17F3O
Molecular Weight282.31 g/mol
Exact Mass282.12
IUPAC Name1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one
SMILESCCCCCCC#CC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H17F3O/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)16(17,18)19/h9-12H,2-6H2,1H3
InChIKeyMDEXMRYTQKVHMF-UHFFFAOYSA-N
XLogP4.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
(NZ)-N-[1-[4-(trifluoromethyl)phenyl]hept-2-ynylidene]hydroxylamine
CID 118955033
1-(1,1-difluorodec-3-ynyl)-4-(trifluoromethyl)benzene
CID 170854926
N,N-didecyl-4-(trifluoromethyl)benzamide
CID 532962
1-(2,3,4,5,6-pentafluorophenyl)non-2-yn-1-one
CID 24773081
1-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]hexan-1-one
CID 129088557
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-ethyl-4-(trifluoromethyl)benzene;hexane
CID 143348513
S-butyl 4-(trifluoromethyl)benzenecarbothioate
CID 122382217
3-ethyl-1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 114963710
1-(2-bromophenyl)pentadec-2-yn-1-one
CID 162740011
N-methyl-1-[4-(trifluoromethyl)phenyl]heptan-1-imine
CID 155275361

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one (CID 102169250) is 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one is CCCCCCC#CC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one?
The InChIKey is MDEXMRYTQKVHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3O/c1-2-3-4-5-6-7-8-15(20)13-9-11-14(12-10-13)16(17,18)19/h9-12H,2-6H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one?
1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one has a molecular weight of 282.31 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]non-2-yn-1-one is sourced from PubChem (CID 102169250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).