6-amino-1-(2,6-difluorophenyl)hexan-2-one

C12H15F2NO — CID 114935403

IUPAC6-amino-1-(2,6-difluorophenyl)hexan-2-one
SMILESNCCCCC(=O)Cc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO/c13-11-5-3-6-12(14)10(11)8-9(16)4-1-2-7-15/h3,5-6H,1-2,4,7-8,15H2
InChIKeyVHBOCBZALZSXSU-UHFFFAOYSA-N
MW227.25 g/mol
LogP2.21
Rot. Bonds6

About 6-amino-1-(2,6-difluorophenyl)hexan-2-one

6-amino-1-(2,6-difluorophenyl)hexan-2-one (PubChem CID 114935403) has the molecular formula C12H15F2NO and a molecular weight of 227.25 g/mol. Its IUPAC name is 6-amino-1-(2,6-difluorophenyl)hexan-2-one.

Molecular Properties

Compound Name6-amino-1-(2,6-difluorophenyl)hexan-2-one
PubChem CID114935403
Molecular FormulaC12H15F2NO
Molecular Weight227.25 g/mol
Exact Mass227.11
IUPAC Name6-amino-1-(2,6-difluorophenyl)hexan-2-one
SMILESNCCCCC(=O)Cc1c(F)cccc1F
InChIInChI=1S/C12H15F2NO/c13-11-5-3-6-12(14)10(11)8-9(16)4-1-2-7-15/h3,5-6H,1-2,4,7-8,15H2
InChIKeyVHBOCBZALZSXSU-UHFFFAOYSA-N
XLogP2.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-amino-1-(2-chloro-6-fluorophenyl)heptan-2-one
CID 116549930
5-chloro-1-(2,6-difluorophenyl)pentan-2-one
CID 114931358
6-amino-1-(2,6-dimethylphenyl)hexan-2-one
CID 116571966
5-amino-1-(2-bromo-3-fluorophenyl)pentan-2-one
CID 116553362
6-amino-1-phenylhexan-2-one
CID 57063081
1-(2,6-difluorophenyl)-5-methylhex-5-en-2-one
CID 115802901
5-chloro-1-(2-chloro-6-fluorophenyl)pentan-2-one
CID 66044445
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
6-amino-1-(2-chlorophenyl)hexan-2-one
CID 116572051
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
1-(2-chloro-6-fluorophenyl)-5-methoxypentan-2-one
CID 63023516
1-(2,6-difluorophenyl)-5-methoxy-5-methylhexan-2-one
CID 103024499

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2,6-difluorophenyl)hexan-2-one?
The IUPAC name of 6-amino-1-(2,6-difluorophenyl)hexan-2-one (CID 114935403) is 6-amino-1-(2,6-difluorophenyl)hexan-2-one.
What is the SMILES notation for 6-amino-1-(2,6-difluorophenyl)hexan-2-one?
The canonical SMILES for 6-amino-1-(2,6-difluorophenyl)hexan-2-one is NCCCCC(=O)Cc1c(F)cccc1F.
What is the InChIKey of 6-amino-1-(2,6-difluorophenyl)hexan-2-one?
The InChIKey is VHBOCBZALZSXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO/c13-11-5-3-6-12(14)10(11)8-9(16)4-1-2-7-15/h3,5-6H,1-2,4,7-8,15H2.
What are the key properties of 6-amino-1-(2,6-difluorophenyl)hexan-2-one?
6-amino-1-(2,6-difluorophenyl)hexan-2-one has a molecular weight of 227.25 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2,6-difluorophenyl)hexan-2-one is sourced from PubChem (CID 114935403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).