6-amino-1-(2,3-difluorophenyl)heptan-2-one

C13H17F2NO — CID 116610280

IUPAC6-amino-1-(2,3-difluorophenyl)heptan-2-one
SMILESCC(N)CCCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO/c1-9(16)4-2-6-11(17)8-10-5-3-7-12(14)13(10)15/h3,5,7,9H,2,4,6,8,16H2,1H3
InChIKeyFZEXKKUKWMKEAX-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.59
Rot. Bonds6

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

6-amino-1-(2,3-difluorophenyl)heptan-2-one (PubChem CID 116610280) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 6-amino-1-(2,3-difluorophenyl)heptan-2-one.

Molecular Properties

Compound Name6-amino-1-(2,3-difluorophenyl)heptan-2-one
PubChem CID116610280
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name6-amino-1-(2,3-difluorophenyl)heptan-2-one
SMILESCC(N)CCCC(=O)Cc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO/c1-9(16)4-2-6-11(17)8-10-5-3-7-12(14)13(10)15/h3,5,7,9H,2,4,6,8,16H2,1H3
InChIKeyFZEXKKUKWMKEAX-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-amino-1-(2,3-difluorophenyl)hexan-2-one
CID 116571825
4-amino-1-(2,3-difluorophenyl)butan-2-one
CID 116550836
5-chloro-1-(2,3-difluorophenyl)pentan-2-one
CID 66044922
5-amino-1-(2,6-difluorophenyl)hexan-1-one
CID 116610101
(2R)-4-(2,3-difluorophenyl)butan-2-amine
CID 93318671
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
3-amino-1-(2,3-difluorophenyl)-4-methylpentan-2-one
CID 116549114
1-(2,3-difluorophenyl)-4-methylhexan-2-one
CID 114875069
5-[[2-(2,3-difluorophenyl)acetyl]amino]hexanoic acid
CID 82855066
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

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-(2,3-difluorophenyl)heptan-2-one?
The IUPAC name of 6-amino-1-(2,3-difluorophenyl)heptan-2-one (CID 116610280) is 6-amino-1-(2,3-difluorophenyl)heptan-2-one.
What is the SMILES notation for 6-amino-1-(2,3-difluorophenyl)heptan-2-one?
The canonical SMILES for 6-amino-1-(2,3-difluorophenyl)heptan-2-one is CC(N)CCCC(=O)Cc1cccc(F)c1F.
What is the InChIKey of 6-amino-1-(2,3-difluorophenyl)heptan-2-one?
The InChIKey is FZEXKKUKWMKEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9(16)4-2-6-11(17)8-10-5-3-7-12(14)13(10)15/h3,5,7,9H,2,4,6,8,16H2,1H3.
What are the key properties of 6-amino-1-(2,3-difluorophenyl)heptan-2-one?
6-amino-1-(2,3-difluorophenyl)heptan-2-one has a molecular weight of 241.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-(2,3-difluorophenyl)heptan-2-one is sourced from PubChem (CID 116610280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).