4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one

C16H23F2NO — CID 116578395

IUPAC4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)C(CCN)CCC(=O)c1cccc(F)c1F
InChIInChI=1S/C16H23F2NO/c1-16(2,3)11(9-10-19)7-8-14(20)12-5-4-6-13(17)15(12)18/h4-6,11H,7-10,19H2,1-3H3
InChIKeyUEMUEYJPBIZJCQ-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.94
Rot. Bonds6

About 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one

4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one (PubChem CID 116578395) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one
PubChem CID116578395
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC Name4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one
SMILESCC(C)(C)C(CCN)CCC(=O)c1cccc(F)c1F
InChIInChI=1S/C16H23F2NO/c1-16(2,3)11(9-10-19)7-8-14(20)12-5-4-6-13(17)15(12)18/h4-6,11H,7-10,19H2,1-3H3
InChIKeyUEMUEYJPBIZJCQ-UHFFFAOYSA-N
XLogP3.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-1-(2,3-difluorophenyl)-4-methylhexan-1-one
CID 116581531
4-(2-aminoethyl)-1-(2,3-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116578434
4-(2-aminoethyl)-5,5-dimethyl-1-thiophen-2-ylhexan-1-one
CID 116578558
2-amino-1-(2,3-difluorophenyl)ethanone;hydrochloride
CID 122360971
5-(2-aminoethyl)-1-(3-fluorophenyl)-6,6-dimethylheptan-2-one
CID 116578361
1-(2,3-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 105101809
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792182
1-(2,3-difluorophenyl)propan-1-one;ethane
CID 158876194
3-(aminomethyl)-1-(2,3-difluorophenyl)-5-methylhexan-1-one
CID 116576806
1-(2,3-difluorophenyl)-3-ethylpentan-1-one
CID 115795198
1-(2,3-difluorophenyl)-3-[methyl(2,2,2-trifluoroethyl)amino]propan-1-one
CID 114059454
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one (CID 116578395) is 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one is CC(C)(C)C(CCN)CCC(=O)c1cccc(F)c1F.
What is the InChIKey of 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one?
The InChIKey is UEMUEYJPBIZJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-16(2,3)11(9-10-19)7-8-14(20)12-5-4-6-13(17)15(12)18/h4-6,11H,7-10,19H2,1-3H3.
What are the key properties of 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one?
4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one has a molecular weight of 283.36 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(2,3-difluorophenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116578395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).