1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one

C12H15F2NO — CID 116566564

IUPAC1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one
SMILESCNC(C)(C)C(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-12(2,15-3)10(16)7-8-5-4-6-9(13)11(8)14/h4-6,15H,7H2,1-3H3
InChIKeyOJKIUOHNZOILIN-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.07
Rot. Bonds4

About 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one

1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one (PubChem CID 116566564) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one
PubChem CID116566564
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one
SMILESCNC(C)(C)C(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-12(2,15-3)10(16)7-8-5-4-6-9(13)11(8)14/h4-6,15H,7H2,1-3H3
InChIKeyOJKIUOHNZOILIN-UHFFFAOYSA-N
XLogP2.07
TPSA29.10 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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79202390
1-chloro-3-(2,3-difluorophenyl)-1,1-difluoropropan-2-one
CID 112574814
1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
2-(2,3-difluorophenyl)acetic acid;hydrochloride
CID 172702403
N-(1-bromo-2-methylpropan-2-yl)-2-(2,3-difluorophenyl)acetamide
CID 114308202
1-(2-chloro-3-fluorophenyl)-3-(ethylamino)-3-methylbutan-2-one
CID 116566201
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338
2-(2,3-difluorophenyl)-1-(2,6-difluorophenyl)ethanone
CID 79522311
2-(2,3-difluorophenyl)-N-(4-hydroxy-2,2-dimethylbutyl)acetamide
CID 103824976
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
4-(2,3-difluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 81021988

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one?
The IUPAC name of 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one (CID 116566564) is 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one is CNC(C)(C)C(=O)Cc1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one?
The InChIKey is OJKIUOHNZOILIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-12(2,15-3)10(16)7-8-5-4-6-9(13)11(8)14/h4-6,15H,7H2,1-3H3.
What are the key properties of 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one?
1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one has a molecular weight of 227.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-methyl-3-(methylamino)butan-2-one is sourced from PubChem (CID 116566564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).