1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one

C13H17F2NO — CID 67667335

IUPAC1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one
SMILESCCC(CN(C)C)C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO/c1-4-9(8-16(2)3)13(17)12-10(14)6-5-7-11(12)15/h5-7,9H,4,8H2,1-3H3
InChIKeyAFHLQAWYVVFWGX-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.74
Rot. Bonds5

About 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one

1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one (PubChem CID 67667335) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one
PubChem CID67667335
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one
SMILESCCC(CN(C)C)C(=O)c1c(F)cccc1F
InChIInChI=1S/C13H17F2NO/c1-4-9(8-16(2)3)13(17)12-10(14)6-5-7-11(12)15/h5-7,9H,4,8H2,1-3H3
InChIKeyAFHLQAWYVVFWGX-UHFFFAOYSA-N
XLogP2.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-2-phenylbutan-1-one
CID 114972889
1-(2,6-difluorophenyl)-2-[methyl(pentan-3-yl)amino]ethanone
CID 43796826
1-(2,6-difluorophenyl)-2-ethoxybutan-1-one
CID 116707435
1-[2-[1-(dimethylamino)propan-2-yl-ethylamino]-6-fluorophenyl]ethanone
CID 103189335
1-(2,6-difluoro-3-methylphenyl)-2-ethylbutan-1-one
CID 115785536
2-ethyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]butan-1-one
CID 146009023
1-(2-chloro-3-fluorophenyl)-2-ethylbutan-1-one
CID 115785522
2-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-6-fluorobenzoic acid
CID 79522755
1-(2,6-difluorophenyl)-2-[ethyl(2-ethylbutyl)amino]ethanone
CID 61437544
2,3-dibromo-1-(2,6-difluorophenyl)propan-1-one
CID 130136886
N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 17249262
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-6-fluorobenzoic acid
CID 82939627

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one?
The IUPAC name of 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one (CID 67667335) is 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one?
The canonical SMILES for 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one is CCC(CN(C)C)C(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one?
The InChIKey is AFHLQAWYVVFWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-4-9(8-16(2)3)13(17)12-10(14)6-5-7-11(12)15/h5-7,9H,4,8H2,1-3H3.
What are the key properties of 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one?
1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one has a molecular weight of 241.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-2-[(dimethylamino)methyl]butan-1-one is sourced from PubChem (CID 67667335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).