1-[1,1-difluoropropyl(methyl)amino]butan-2-one

C8H15F2NO — CID 154671416

IUPAC1-[1,1-difluoropropyl(methyl)amino]butan-2-one
SMILESCCC(=O)CN(C)C(F)(F)CC
InChIInChI=1S/C8H15F2NO/c1-4-7(12)6-11(3)8(9,10)5-2/h4-6H2,1-3H3
InChIKeyDMKFNKZVHJTXNR-UHFFFAOYSA-N
MW179.21 g/mol
LogP1.90
Rot. Bonds5

About 1-[1,1-difluoropropyl(methyl)amino]butan-2-one

1-[1,1-difluoropropyl(methyl)amino]butan-2-one (PubChem CID 154671416) has the molecular formula C8H15F2NO and a molecular weight of 179.21 g/mol. Its IUPAC name is 1-[1,1-difluoropropyl(methyl)amino]butan-2-one.

Molecular Properties

Compound Name1-[1,1-difluoropropyl(methyl)amino]butan-2-one
PubChem CID154671416
Molecular FormulaC8H15F2NO
Molecular Weight179.21 g/mol
Exact Mass179.11
IUPAC Name1-[1,1-difluoropropyl(methyl)amino]butan-2-one
SMILESCCC(=O)CN(C)C(F)(F)CC
InChIInChI=1S/C8H15F2NO/c1-4-7(12)6-11(3)8(9,10)5-2/h4-6H2,1-3H3
InChIKeyDMKFNKZVHJTXNR-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.21
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-[methyl(2-methylbutan-2-yl)amino]butan-2-one
CID 63966415
1-[amino(methyl)amino]butan-2-one
CID 146213557
1-[butan-2-yl(methyl)amino]butan-2-one
CID 62039500
1-[(2-hydroxy-2-methylpropyl)-methylamino]butan-2-one
CID 79390253
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
2-[tert-butyl(2-oxobutyl)amino]acetic acid
CID 89002120
1-(3-fluoro-N-methylanilino)butan-2-one
CID 62038249
1-(dimethylamino)-4,4,4-trifluorobutan-2-one
CID 22002035
2-[(2-amino-2-oxoethyl)-(2-oxobutyl)amino]acetamide
CID 62922447
(E)-N,N-dimethyl-3-(trifluoromethyl)pent-2-enamide
CID 162574267
N,N-dimethylmethanamine;propanamide;2,2,2-trifluoroacetic acid
CID 174488749

Frequently Asked Questions

What is the IUPAC name of 1-[1,1-difluoropropyl(methyl)amino]butan-2-one?
The IUPAC name of 1-[1,1-difluoropropyl(methyl)amino]butan-2-one (CID 154671416) is 1-[1,1-difluoropropyl(methyl)amino]butan-2-one.
What is the SMILES notation for 1-[1,1-difluoropropyl(methyl)amino]butan-2-one?
The canonical SMILES for 1-[1,1-difluoropropyl(methyl)amino]butan-2-one is CCC(=O)CN(C)C(F)(F)CC.
What is the InChIKey of 1-[1,1-difluoropropyl(methyl)amino]butan-2-one?
The InChIKey is DMKFNKZVHJTXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2NO/c1-4-7(12)6-11(3)8(9,10)5-2/h4-6H2,1-3H3.
What are the key properties of 1-[1,1-difluoropropyl(methyl)amino]butan-2-one?
1-[1,1-difluoropropyl(methyl)amino]butan-2-one has a molecular weight of 179.21 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,1-difluoropropyl(methyl)amino]butan-2-one is sourced from PubChem (CID 154671416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).