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

C13H17F2NO2 — CID 114935463

IUPAC3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2/c1-18-7-3-6-12(16)13(17)8-9-10(14)4-2-5-11(9)15/h2,4-5,12H,3,6-8,16H2,1H3
InChIKeyXNRLVNJQUNOVKF-UHFFFAOYSA-N
MW257.28 g/mol
LogP1.83
Rot. Bonds7

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

3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one (PubChem CID 114935463) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one
PubChem CID114935463
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1c(F)cccc1F
InChIInChI=1S/C13H17F2NO2/c1-18-7-3-6-12(16)13(17)8-9-10(14)4-2-5-11(9)15/h2,4-5,12H,3,6-8,16H2,1H3
InChIKeyXNRLVNJQUNOVKF-UHFFFAOYSA-N
XLogP1.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7018988
methyl (2S)-2-amino-3-(2,4-difluorophenyl)propanoate
CID 29935670
methyl (2R)-2-amino-3-(2,4-difluorophenyl)propanoate hydrochloride
CID 67095214
(R)-methyl 2-amino-3-(2,4-difluorophenyl)propanoate
CID 67095215
methyl (2R)-2-amino-3-(4-fluorophenyl)propanoate
CID 6993101
Ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
Methyl (R)-2-amino-3-(2,4,5-trifluorophenyl)propanoate
CID 70821284
Methyl 2-amino-4-(2-fluorophenyl)butanoate
CID 116851530
p-Fluorophenylalanine, butyl ester
CID 6426972
[(2S)-3-(4-fluorophenyl)-1-methoxy-1-oxopropan-2-yl]azanium
CID 7018987
Methyl 2-amino-5-(2,6-difluorophenyl)pentanoate
CID 102346126
Methyl 2-amino-4-(2,6-difluorophenyl)butanoate
CID 102346127

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one (CID 114935463) is 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one is COCCCC(N)C(=O)Cc1c(F)cccc1F.
What is the InChIKey of 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one?
The InChIKey is XNRLVNJQUNOVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-18-7-3-6-12(16)13(17)8-9-10(14)4-2-5-11(9)15/h2,4-5,12H,3,6-8,16H2,1H3.
What are the key properties of 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one?
3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one has a molecular weight of 257.28 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,6-difluorophenyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 114935463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).