1-(3,5-difluorophenyl)-5-methylhexan-2-one

C13H16F2O — CID 62619889

IUPAC1-(3,5-difluorophenyl)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2O/c1-9(2)3-4-13(16)7-10-5-11(14)8-12(15)6-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyWNBMAMJOPHCZON-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.51
Rot. Bonds5

About 1-(3,5-difluorophenyl)-5-methylhexan-2-one

1-(3,5-difluorophenyl)-5-methylhexan-2-one (PubChem CID 62619889) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-5-methylhexan-2-one
PubChem CID62619889
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(3,5-difluorophenyl)-5-methylhexan-2-one
SMILESCC(C)CCC(=O)Cc1cc(F)cc(F)c1
InChIInChI=1S/C13H16F2O/c1-9(2)3-4-13(16)7-10-5-11(14)8-12(15)6-10/h5-6,8-9H,3-4,7H2,1-2H3
InChIKeyWNBMAMJOPHCZON-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-difluorophenyl)-5-methoxyhexan-2-one
CID 105412180
1-(3,5-difluorophenyl)-5-methylhex-5-en-2-one
CID 114473505
1-(3,5-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 105411897
1-(3,5-difluorophenyl)butan-2-one
CID 61496651
4-(tert-butylamino)-1-(3,5-difluorophenyl)butan-2-one
CID 105411896
1-bromo-3-(3,5-difluorophenyl)propan-2-one
CID 53403276
7-amino-1-(3,5-difluorophenyl)-5,5-dimethylheptan-2-one
CID 105411953
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
1-(3,5-difluorophenyl)-4-(2-methylphenyl)butan-2-one
CID 105412208
1-(3,5-difluorophenyl)-3-phenylpropan-2-one
CID 61496724
5-(2-aminoethyl)-1-(3-bromo-5-fluorophenyl)-6,6-dimethylheptan-2-one
CID 116578422
1-(3,5-difluorophenyl)-3-ethoxypropan-2-one
CID 79566603

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 1-(3,5-difluorophenyl)-5-methylhexan-2-one (CID 62619889) is 1-(3,5-difluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-5-methylhexan-2-one is CC(C)CCC(=O)Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-5-methylhexan-2-one?
The InChIKey is WNBMAMJOPHCZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-9(2)3-4-13(16)7-10-5-11(14)8-12(15)6-10/h5-6,8-9H,3-4,7H2,1-2H3.
What are the key properties of 1-(3,5-difluorophenyl)-5-methylhexan-2-one?
1-(3,5-difluorophenyl)-5-methylhexan-2-one has a molecular weight of 226.27 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 62619889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).