3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one

C13H17F2NO — CID 114935345

IUPAC3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2NO/c1-8(2)6-12(16)13(17)7-9-10(14)4-3-5-11(9)15/h3-5,8,12H,6-7,16H2,1-2H3
InChIKeyASHATQXRGXBRJD-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.45
Rot. Bonds5

About 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one

3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one (PubChem CID 114935345) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one
PubChem CID114935345
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one
SMILESCC(C)CC(N)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2NO/c1-8(2)6-12(16)13(17)7-9-10(14)4-3-5-11(9)15/h3-5,8,12H,6-7,16H2,1-2H3
InChIKeyASHATQXRGXBRJD-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-1-(2,6-difluorophenyl)-4-phenylbutan-2-one
CID 114935341
(2S)-2-amino-N-[(2,6-difluorophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 119767637
3-amino-1-(4-chlorophenyl)-5-methylhexan-2-one
CID 116553421
3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
[(2S)-2-amino-3-(2-fluorophenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 57302866
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
1-(2,6-difluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 114931445
1-(2-chloro-6-fluorophenyl)-3-hydroxybutan-2-one
CID 103451311
(2S)-2-amino-N-[(1R)-1-(2-fluorophenyl)ethyl]-4-methylpentanamide
CID 81377311
1-(2,6-difluorophenyl)-3-methylbut-3-en-2-one
CID 115780969
2-amino-N-[1-(2-fluorophenyl)ethyl]-N,4-dimethylpentanamide
CID 54870454

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one (CID 114935345) is 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one is CC(C)CC(N)C(=O)Cc1c(F)cccc1F.
What is the InChIKey of 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one?
The InChIKey is ASHATQXRGXBRJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-8(2)6-12(16)13(17)7-9-10(14)4-3-5-11(9)15/h3-5,8,12H,6-7,16H2,1-2H3.
What are the key properties of 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one?
3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one has a molecular weight of 241.28 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 114935345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).