3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one

C13H18FNO2 — CID 105376569

IUPAC3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C13H18FNO2/c1-9-3-4-11(14)7-10(9)8-13(16)12(15)5-6-17-2/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyWLBZGCXUDARBGX-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.61
Rot. Bonds6

About 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one

3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one (PubChem CID 105376569) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one
PubChem CID105376569
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1cc(F)ccc1C
InChIInChI=1S/C13H18FNO2/c1-9-3-4-11(14)7-10(9)8-13(16)12(15)5-6-17-2/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyWLBZGCXUDARBGX-UHFFFAOYSA-N
XLogP1.61
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 4327971
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CID 176425544
Methyl 2-amino-6-(2,6-difluorophenyl)hexanoate
CID 176425545
Methyl 2-amino-7-(2,6-difluorophenyl)heptanoate
CID 176425547
methyl (2R,5S)-5-amino-2-[(4-fluorophenyl)methyl]-6-methyl-4-oxoheptanoate
CID 9821917
2-Amino-1-(4-fluorophenyl)-4-hydroxypentan-3-one
CID 53635413
2-Amino-1-(3-fluorophenyl)-4-hydroxypentan-3-one
CID 54215728
2-Amino-1-(3-fluorophenyl)-4-hydroxyoctan-3-one
CID 54400503
2-Amino-1-(difluoromethoxy)-5-(4-fluorophenyl)pentan-3-one
CID 59153422
2-Amino-1-(difluoromethoxy)-5-phenylpentan-3-one
CID 59153427
7-Amino-5-fluoro-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 67132737
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CID 67419664

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one?
The IUPAC name of 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one (CID 105376569) is 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one.
What is the SMILES notation for 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one?
The canonical SMILES for 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one is COCCC(N)C(=O)Cc1cc(F)ccc1C.
What is the InChIKey of 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one?
The InChIKey is WLBZGCXUDARBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-3-4-11(14)7-10(9)8-13(16)12(15)5-6-17-2/h3-4,7,12H,5-6,8,15H2,1-2H3.
What are the key properties of 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one?
3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one has a molecular weight of 239.29 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(5-fluoro-2-methylphenyl)-5-methoxypentan-2-one is sourced from PubChem (CID 105376569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).