1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one

C21H21F3O — CID 162351580

IUPAC1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
SMILESCCCCCC(=Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H21F3O/c1-2-3-5-10-18(20(25)17-8-6-4-7-9-17)15-16-11-13-19(14-12-16)21(22,23)24/h4,6-9,11-15H,2-3,5,10H2,1H3
InChIKeyQZOVVQTWIKKAEJ-UHFFFAOYSA-N
MW346.39 g/mol
LogP6.55
Rot. Bonds7

About 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one

1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one (PubChem CID 162351580) has the molecular formula C21H21F3O and a molecular weight of 346.39 g/mol. Its IUPAC name is 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one.

Molecular Properties

Compound Name1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
PubChem CID162351580
Molecular FormulaC21H21F3O
Molecular Weight346.39 g/mol
Exact Mass346.15
IUPAC Name1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one
SMILESCCCCCC(=Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1
InChIInChI=1S/C21H21F3O/c1-2-3-5-10-18(20(25)17-8-6-4-7-9-17)15-16-11-13-19(14-12-16)21(22,23)24/h4,6-9,11-15H,2-3,5,10H2,1H3
InChIKeyQZOVVQTWIKKAEJ-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.39
LogP ≤ 56.55
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_1', 'substructure': 'N/A'}

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Related Compounds

2-benzylidene-1-(4-methylphenyl)heptan-1-one
CID 156784822
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-[(4-chlorophenyl)methylidene]-1-(4-methylphenyl)heptan-1-one
CID 162351581
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
[[phenyl-[4-(trifluoromethyl)phenyl]methylidene]amino] heptanoate
CID 154134609
2-benzylideneicosanamide
CID 167436455
2-butyl-1-phenylnon-2-en-1-one
CID 57359358
(2E)-2-benzylidenehexanoic acid
CID 5354388
(Z)-2-isothiocyanato-1-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 66575207
2-butoxy-1,3-diphenylprop-2-en-1-one
CID 57177461
tert-butyl 2-benzylidenedecanoate
CID 150110674

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one?
The IUPAC name of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one (CID 162351580) is 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one.
What is the SMILES notation for 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one?
The canonical SMILES for 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one is CCCCCC(=Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1.
What is the InChIKey of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one?
The InChIKey is QZOVVQTWIKKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O/c1-2-3-5-10-18(20(25)17-8-6-4-7-9-17)15-16-11-13-19(14-12-16)21(22,23)24/h4,6-9,11-15H,2-3,5,10H2,1H3.
What are the key properties of 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one?
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one has a molecular weight of 346.39 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[[4-(trifluoromethyl)phenyl]methylidene]heptan-1-one is sourced from PubChem (CID 162351580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).