3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one

C15H18F2O — CID 101009550

IUPAC3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one
SMILESCC(C)=CCC(F)(F)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18F2O/c1-11(2)8-9-15(16,17)10-14(18)13-6-4-12(3)5-7-13/h4-8H,9-10H2,1-3H3
InChIKeyHLVOCQQJZBWYEV-UHFFFAOYSA-N
MW252.30 g/mol
LogP4.56
Rot. Bonds5

About 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one

3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one (PubChem CID 101009550) has the molecular formula C15H18F2O and a molecular weight of 252.30 g/mol. Its IUPAC name is 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one.

Molecular Properties

Compound Name3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one
PubChem CID101009550
Molecular FormulaC15H18F2O
Molecular Weight252.30 g/mol
Exact Mass252.13
IUPAC Name3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one
SMILESCC(C)=CCC(F)(F)CC(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18F2O/c1-11(2)8-9-15(16,17)10-14(18)13-6-4-12(3)5-7-13/h4-8H,9-10H2,1-3H3
InChIKeyHLVOCQQJZBWYEV-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
4-bromo-4,4-difluoro-1-(4-methylphenyl)butan-1-one
CID 102224011
1-methyl-4-[(2E,5E)-6-(4-methylphenyl)hepta-2,5-dien-2-yl]benzene
CID 169013280
3-fluoro-1-(4-methylphenyl)propan-1-one
CID 89142724
ethyl (2R)-2-acetyl-2-methyl-4-(4-methylphenyl)-4-oxobutanoate
CID 138975394
1-methyl-4-(4,4,4-trifluorobut-1-en-2-yl)benzene
CID 122397383
4-(4-methylphenyl)-4-oxo-2-(trifluoromethyl)butanethioic S-acid
CID 130365785
(E)-6-(4-methylphenyl)hept-5-en-2-one
CID 15742291
acetic acid;4-methylbenzoic acid
CID 68925030
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium hexafluorophosphate
CID 139752693
bis(2-hydroxyethyl)-[2-(4-methylphenyl)-2-oxoethyl]sulfanium tetrafluoroborate
CID 139752879
1-(4-methylphenyl)-3-(2,3,4,5,6-pentafluorophenyl)propan-1-one
CID 162409528

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one?
The IUPAC name of 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one (CID 101009550) is 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one.
What is the SMILES notation for 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one?
The canonical SMILES for 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one is CC(C)=CCC(F)(F)CC(=O)c1ccc(C)cc1.
What is the InChIKey of 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one?
The InChIKey is HLVOCQQJZBWYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2O/c1-11(2)8-9-15(16,17)10-14(18)13-6-4-12(3)5-7-13/h4-8H,9-10H2,1-3H3.
What are the key properties of 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one?
3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one has a molecular weight of 252.30 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-methyl-1-(4-methylphenyl)hept-5-en-1-one is sourced from PubChem (CID 101009550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).