5-amino-1-(2,3-difluorophenyl)hexan-2-one

C12H15F2NO — CID 116571825

IUPAC5-amino-1-(2,3-difluorophenyl)hexan-2-one
SMILESCC(N)CCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-8(15)5-6-10(16)7-9-3-2-4-11(13)12(9)14/h2-4,8H,5-7,15H2,1H3
InChIKeyTXOMEPZQGYMSRW-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.20
Rot. Bonds5

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

5-amino-1-(2,3-difluorophenyl)hexan-2-one (PubChem CID 116571825) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 5-amino-1-(2,3-difluorophenyl)hexan-2-one.

Molecular Properties

Compound Name5-amino-1-(2,3-difluorophenyl)hexan-2-one
PubChem CID116571825
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name5-amino-1-(2,3-difluorophenyl)hexan-2-one
SMILESCC(N)CCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C12H15F2NO/c1-8(15)5-6-10(16)7-9-3-2-4-11(13)12(9)14/h2-4,8H,5-7,15H2,1H3
InChIKeyTXOMEPZQGYMSRW-UHFFFAOYSA-N
XLogP2.20
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-amino-1-(2,3-difluorophenyl)heptan-2-one
CID 116610280
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
(2R)-4-(2,3-difluorophenyl)butan-2-amine
CID 93318671
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
5-chloro-1-(2,3-difluorophenyl)pentan-2-one
CID 66044922
1-(2,3-difluorophenyl)-5,5,5-trifluoropentan-2-one
CID 79955039
1-(2,3-difluorophenyl)-4-propoxybutan-2-one
CID 105091205
1-(2,3-difluorophenyl)-3-(methylamino)propan-2-one
CID 116553856
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
1-(2,3-difluorophenyl)-4,6,6-trimethylheptan-2-one
CID 114968684
methyl 4-(2,3-difluorophenyl)-3-oxobutanoate
CID 45156338

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2,3-difluorophenyl)hexan-2-one?
The IUPAC name of 5-amino-1-(2,3-difluorophenyl)hexan-2-one (CID 116571825) is 5-amino-1-(2,3-difluorophenyl)hexan-2-one.
What is the SMILES notation for 5-amino-1-(2,3-difluorophenyl)hexan-2-one?
The canonical SMILES for 5-amino-1-(2,3-difluorophenyl)hexan-2-one is CC(N)CCC(=O)Cc1cccc(F)c1F.
What is the InChIKey of 5-amino-1-(2,3-difluorophenyl)hexan-2-one?
The InChIKey is TXOMEPZQGYMSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c1-8(15)5-6-10(16)7-9-3-2-4-11(13)12(9)14/h2-4,8H,5-7,15H2,1H3.
What are the key properties of 5-amino-1-(2,3-difluorophenyl)hexan-2-one?
5-amino-1-(2,3-difluorophenyl)hexan-2-one has a molecular weight of 227.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2,3-difluorophenyl)hexan-2-one is sourced from PubChem (CID 116571825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).