3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one

C15H21F2NO — CID 107515023

IUPAC3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
SMILESCc1ccc(C(=O)CC(N)CC(C)(C)C)c(F)c1F
InChIInChI=1S/C15H21F2NO/c1-9-5-6-11(14(17)13(9)16)12(19)7-10(18)8-15(2,3)4/h5-6,10H,7-8,18H2,1-4H3
InChIKeyUJMJBQDWLYJMMC-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.61
Rot. Bonds4

About 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one

3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one (PubChem CID 107515023) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
PubChem CID107515023
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one
SMILESCc1ccc(C(=O)CC(N)CC(C)(C)C)c(F)c1F
InChIInChI=1S/C15H21F2NO/c1-9-5-6-11(14(17)13(9)16)12(19)7-10(18)8-15(2,3)4/h5-6,10H,7-8,18H2,1-4H3
InChIKeyUJMJBQDWLYJMMC-UHFFFAOYSA-N
XLogP3.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(3,4-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614648
4-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514965
3-amino-5,5-dimethyl-1-(4-methylphenyl)hexan-1-one
CID 116614561
3-amino-1-(4-methoxy-2,5-dimethylphenyl)-5,5-dimethylhexan-1-one
CID 116614674
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
3-(4-aminophenyl)-1-(2,3-difluoro-4-methylphenyl)butan-1-one
CID 107515017
2-amino-1-(2,3-difluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107514837
N-(2-amino-4,4-dimethylpentyl)-2-fluoro-3-methylbenzamide
CID 107158406
3-amino-1-(2-amino-4-methyl-3-pyridinyl)-5,5-dimethylhexan-1-one
CID 116614579
3-amino-1-(5-fluoro-2-methylphenyl)-4,4-dimethylpentan-1-one
CID 116608359
3-(2,3-difluoro-4-methylphenyl)-3-oxopropanoic acid
CID 170887172
2-amino-1-(2,3-difluoro-4-methylphenyl)-3-methylbutan-1-one
CID 107514823

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one (CID 107515023) is 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one is Cc1ccc(C(=O)CC(N)CC(C)(C)C)c(F)c1F.
What is the InChIKey of 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one?
The InChIKey is UJMJBQDWLYJMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-9-5-6-11(14(17)13(9)16)12(19)7-10(18)8-15(2,3)4/h5-6,10H,7-8,18H2,1-4H3.
What are the key properties of 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one?
3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one has a molecular weight of 269.33 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-difluoro-4-methylphenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 107515023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).