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

C12H15F2NO2 — CID 116593859

IUPAC2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one
SMILESCOCCCC(N)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO2/c1-17-4-2-3-11(15)12(16)8-5-9(13)7-10(14)6-8/h5-7,11H,2-4,15H2,1H3
InChIKeyLXYRJQSYKVRELL-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.90
Rot. Bonds6

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

2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one (PubChem CID 116593859) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one
PubChem CID116593859
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC Name2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one
SMILESCOCCCC(N)C(=O)c1cc(F)cc(F)c1
InChIInChI=1S/C12H15F2NO2/c1-17-4-2-3-11(15)12(16)8-5-9(13)7-10(14)6-8/h5-7,11H,2-4,15H2,1H3
InChIKeyLXYRJQSYKVRELL-UHFFFAOYSA-N
XLogP1.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3,5-difluorophenyl)-3-methoxypropan-1-one
CID 116594175
2-amino-1-(3-fluorophenyl)-4-methoxybutan-1-one
CID 116567366
2-amino-1-(3,4-diethoxyphenyl)-5-methoxypentan-1-one
CID 116593857
2-amino-5-methoxypentanoic acid
CID 18361135
3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
CID 114350472
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901
2-amino-N-(2,5-difluorophenyl)-5-methoxypentanamide
CID 81081032
2-amino-5-methoxy-1-pyridin-3-ylpentan-1-one
CID 116593749
2-amino-5-methoxy-1-(2-methylquinolin-6-yl)pentan-1-one
CID 116593733
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-methoxypentanamide
CID 81349504
2-amino-1-(4-fluorophenyl)-3-methoxypropan-1-one
CID 116594008
2-amino-1-(2,3-dihydro-1-benzofuran-5-yl)-5-methoxypentan-1-one
CID 116593778

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one?
The IUPAC name of 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one (CID 116593859) is 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one.
What is the SMILES notation for 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one?
The canonical SMILES for 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one is COCCCC(N)C(=O)c1cc(F)cc(F)c1.
What is the InChIKey of 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one?
The InChIKey is LXYRJQSYKVRELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c1-17-4-2-3-11(15)12(16)8-5-9(13)7-10(14)6-8/h5-7,11H,2-4,15H2,1H3.
What are the key properties of 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one?
2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one has a molecular weight of 243.25 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one is sourced from PubChem (CID 116593859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).