1-(3,4-difluorophenyl)-6-methylheptan-2-one

C14H18F2O — CID 115795494

IUPAC1-(3,4-difluorophenyl)-6-methylheptan-2-one
SMILESCC(C)CCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O/c1-10(2)4-3-5-12(17)8-11-6-7-13(15)14(16)9-11/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyLGZHCGPJJXSHEX-UHFFFAOYSA-N
MW240.29 g/mol
LogP3.90
Rot. Bonds6

About 1-(3,4-difluorophenyl)-6-methylheptan-2-one

1-(3,4-difluorophenyl)-6-methylheptan-2-one (PubChem CID 115795494) has the molecular formula C14H18F2O and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-6-methylheptan-2-one
PubChem CID115795494
Molecular FormulaC14H18F2O
Molecular Weight240.29 g/mol
Exact Mass240.13
IUPAC Name1-(3,4-difluorophenyl)-6-methylheptan-2-one
SMILESCC(C)CCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O/c1-10(2)4-3-5-12(17)8-11-6-7-13(15)14(16)9-11/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyLGZHCGPJJXSHEX-UHFFFAOYSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
CID 116607655
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
1-(3,4-difluorophenyl)hept-6-en-2-one
CID 114974843
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
1-(3,5-difluorophenyl)-5-methylhexan-2-one
CID 62619889
7-methyl-1-pyridin-4-yloctan-2-one
CID 160568287
N-(4-aminopentyl)-2-(3,4-difluorophenyl)acetamide
CID 106122221

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-6-methylheptan-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)-6-methylheptan-2-one (CID 115795494) is 1-(3,4-difluorophenyl)-6-methylheptan-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-6-methylheptan-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-6-methylheptan-2-one is CC(C)CCCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-6-methylheptan-2-one?
The InChIKey is LGZHCGPJJXSHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O/c1-10(2)4-3-5-12(17)8-11-6-7-13(15)14(16)9-11/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-6-methylheptan-2-one?
1-(3,4-difluorophenyl)-6-methylheptan-2-one has a molecular weight of 240.29 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-6-methylheptan-2-one is sourced from PubChem (CID 115795494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).