1-(2,3-difluorophenyl)-4-methylhexan-2-one

C13H16F2O — CID 114875069

IUPAC1-(2,3-difluorophenyl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H16F2O/c1-3-9(2)7-11(16)8-10-5-4-6-12(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyMNDSNPVSPAXIOC-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.51
Rot. Bonds5

About 1-(2,3-difluorophenyl)-4-methylhexan-2-one

1-(2,3-difluorophenyl)-4-methylhexan-2-one (PubChem CID 114875069) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4-methylhexan-2-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4-methylhexan-2-one
PubChem CID114875069
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(2,3-difluorophenyl)-4-methylhexan-2-one
SMILESCCC(C)CC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H16F2O/c1-3-9(2)7-11(16)8-10-5-4-6-12(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyMNDSNPVSPAXIOC-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-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
1-(3-fluorophenyl)-4-methylhexan-2-one
CID 62622297
5-amino-1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-one
CID 102865240
6-amino-1-(2,3-difluorophenyl)heptan-2-one
CID 116610280
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
1-(2,3-difluorophenyl)-3-propylsulfanylpropan-2-one
CID 65129882
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
1-(2-bromo-3-fluorophenyl)-5-methoxy-4-methylpentan-2-one
CID 105121364

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4-methylhexan-2-one?
The IUPAC name of 1-(2,3-difluorophenyl)-4-methylhexan-2-one (CID 114875069) is 1-(2,3-difluorophenyl)-4-methylhexan-2-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4-methylhexan-2-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-4-methylhexan-2-one is CCC(C)CC(=O)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-4-methylhexan-2-one?
The InChIKey is MNDSNPVSPAXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-3-9(2)7-11(16)8-10-5-4-6-12(14)13(10)15/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 1-(2,3-difluorophenyl)-4-methylhexan-2-one?
1-(2,3-difluorophenyl)-4-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-(2,3-difluorophenyl)-4-methylhexan-2-one is sourced from PubChem (CID 114875069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).