3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one

C15H21F2NO — CID 167608040

IUPAC3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one
SMILESCC(=O)C(CC(C)(C)C(F)F)NCc1ccccc1
InChIInChI=1S/C15H21F2NO/c1-11(19)13(9-15(2,3)14(16)17)18-10-12-7-5-4-6-8-12/h4-8,13-14,18H,9-10H2,1-3H3
InChIKeyNHAYAVXXQXRBAF-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.42
Rot. Bonds7

About 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one

3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one (PubChem CID 167608040) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one
PubChem CID167608040
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one
SMILESCC(=O)C(CC(C)(C)C(F)F)NCc1ccccc1
InChIInChI=1S/C15H21F2NO/c1-11(19)13(9-15(2,3)14(16)17)18-10-12-7-5-4-6-8-12/h4-8,13-14,18H,9-10H2,1-3H3
InChIKeyNHAYAVXXQXRBAF-UHFFFAOYSA-N
XLogP3.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(benzylamino)-4,4-dimethylpentanamide
CID 62949870
[1-(benzylamino)-2,2-dimethylpropyl]phosphonic acid
CID 130623996
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CID 131998527
2-(benzylamino)-5,5,5-trifluoropentanamide
CID 67121979
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
(2S)-2-(benzylamino)-N-methyl-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 174941177
4-(benzylamino)-2-hydroxy-2-methyloctan-3-one
CID 14791550
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
4-(benzylamino)-3-hydroxy-5-phenylpentan-2-one
CID 18716186
disodium;2-(benzylamino)-4-[methyl(oxido)phosphoryl]butanoate
CID 175033830
(3S)-3-(hydroxyamino)-4-phenylbutan-2-one
CID 121371812
5,5-difluoro-4,4-dimethyl-2-(methylamino)pentanoic acid
CID 162605388

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one?
The IUPAC name of 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one (CID 167608040) is 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one.
What is the SMILES notation for 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one?
The canonical SMILES for 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one is CC(=O)C(CC(C)(C)C(F)F)NCc1ccccc1.
What is the InChIKey of 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one?
The InChIKey is NHAYAVXXQXRBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-11(19)13(9-15(2,3)14(16)17)18-10-12-7-5-4-6-8-12/h4-8,13-14,18H,9-10H2,1-3H3.
What are the key properties of 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one?
3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one has a molecular weight of 269.33 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-6,6-difluoro-5,5-dimethylhexan-2-one is sourced from PubChem (CID 167608040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).