3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one

C12H15F2NO — CID 116549114

IUPAC3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
SMILESCC(C)C(N)C(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-7(2)12(15)10(16)6-8-4-3-5-9(13)11(8)14/h3-5,7,12H,6,15H2,1-2H3
InChIKeyXJSDOHKSDSLRCN-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.06
Rot. Bonds4

About 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one

3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one (PubChem CID 116549114) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
PubChem CID116549114
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
SMILESCC(C)C(N)C(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-7(2)12(15)10(16)6-8-4-3-5-9(13)11(8)14/h3-5,7,12H,6,15H2,1-2H3
InChIKeyXJSDOHKSDSLRCN-UHFFFAOYSA-N
XLogP2.06
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708851
5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
3-amino-1-(2,3-difluorophenyl)-5-methylsulfonylpentan-2-one
CID 116552117
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
2-amino-N-(2,3-difluorophenyl)-3-methylbutanamide;hydrochloride
CID 119280847
6-amino-1-(2,3-difluorophenyl)heptan-2-one
CID 116610280
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
(5S)-5-amino-2-[(2-fluorophenyl)methyl]-6-methyl-4-oxoheptanoic acid
CID 158593850
3-amino-1-(2-bromo-3-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611544
3-(2,3-difluorophenyl)-2-methylpropanoic acid
CID 61130457
1-(2,3-difluorophenyl)-4-methylpentan-3-amine
CID 43659052

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one?
The IUPAC name of 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one (CID 116549114) is 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one.
What is the SMILES notation for 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one?
The canonical SMILES for 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one is CC(C)C(N)C(=O)Cc1cccc(F)c1F.
What is the InChIKey of 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one?
The InChIKey is XJSDOHKSDSLRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-7(2)12(15)10(16)6-8-4-3-5-9(13)11(8)14/h3-5,7,12H,6,15H2,1-2H3.
What are the key properties of 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one?
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one has a molecular weight of 227.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one is sourced from PubChem (CID 116549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).