6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one

C13H17F2NO — CID 116607655

IUPAC6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
SMILESCC(CN)CCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-9(8-16)2-4-11(17)6-10-3-5-12(14)13(15)7-10/h3,5,7,9H,2,4,6,8,16H2,1H3
InChIKeyZHYFVUCIALHISS-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.45
Rot. Bonds6

About 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one

6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one (PubChem CID 116607655) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
PubChem CID116607655
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
SMILESCC(CN)CCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO/c1-9(8-16)2-4-11(17)6-10-3-5-12(14)13(15)7-10/h3,5,7,9H,2,4,6,8,16H2,1H3
InChIKeyZHYFVUCIALHISS-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
1-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
6-amino-5-methyl-1-phenylhexan-2-one
CID 116607418
6-amino-5-methyl-1-(3-methylphenyl)hexan-2-one
CID 116607590
6-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116607435
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
5-(2-aminoethyl)-1-(3-chloro-4-fluorophenyl)-6-methylheptan-2-one
CID 103042575
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
5-amino-1-(3-fluoro-4-methylphenyl)-4-methylpentan-1-one
CID 107129842
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one?
The IUPAC name of 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one (CID 116607655) is 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one?
The canonical SMILES for 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one is CC(CN)CCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one?
The InChIKey is ZHYFVUCIALHISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9(8-16)2-4-11(17)6-10-3-5-12(14)13(15)7-10/h3,5,7,9H,2,4,6,8,16H2,1H3.
What are the key properties of 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one?
6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one has a molecular weight of 241.28 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116607655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).