1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one

C12H12F5NO — CID 114059454

IUPAC1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
SMILESCN(CCC(=O)c1cccc(F)c1F)CC(F)(F)F
InChIInChI=1S/C12H12F5NO/c1-18(7-12(15,16)17)6-5-10(19)8-3-2-4-9(13)11(8)14/h2-4H,5-7H2,1H3
InChIKeyYOWDRCNFKGZENL-UHFFFAOYSA-N
MW281.22 g/mol
LogP3.03
Rot. Bonds5

About 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one

1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one (PubChem CID 114059454) has the molecular formula C12H12F5NO and a molecular weight of 281.22 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
PubChem CID114059454
Molecular FormulaC12H12F5NO
Molecular Weight281.22 g/mol
Exact Mass281.08
IUPAC Name1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
SMILESCN(CCC(=O)c1cccc(F)c1F)CC(F)(F)F
InChIInChI=1S/C12H12F5NO/c1-18(7-12(15,16)17)6-5-10(19)8-3-2-4-9(13)11(8)14/h2-4H,5-7H2,1H3
InChIKeyYOWDRCNFKGZENL-UHFFFAOYSA-N
XLogP3.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.22
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792182
1-(2-fluorophenyl)-3-[propan-2-yl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 62619704
3-[bis(prop-2-enyl)amino]-1-(2,3-difluorophenyl)propan-1-one
CID 114059452
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
1-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105101809
2,3-difluoro-N-methyl-N-propylbenzamide
CID 62649186
4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one
CID 116578395
6-amino-1-(2,3-difluorophenyl)-4-methylhexan-1-one
CID 116581531
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
1-(2-fluorophenyl)-3-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]propan-1-one
CID 113476348
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The IUPAC name of 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one (CID 114059454) is 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one is CN(CCC(=O)c1cccc(F)c1F)CC(F)(F)F.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
The InChIKey is YOWDRCNFKGZENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO/c1-18(7-12(15,16)17)6-5-10(19)8-3-2-4-9(13)11(8)14/h2-4H,5-7H2,1H3.
What are the key properties of 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one?
1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one has a molecular weight of 281.22 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one is sourced from PubChem (CID 114059454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).