3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one

C12H16FNO2 — CID 116567161

IUPAC3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-16-6-5-11(14)12(15)8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3
InChIKeyKZKDNSMQQOFKPA-UHFFFAOYSA-N
MW225.26 g/mol
LogP1.30
Rot. Bonds6

About 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one

3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one (PubChem CID 116567161) has the molecular formula C12H16FNO2 and a molecular weight of 225.26 g/mol. Its IUPAC name is 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one
PubChem CID116567161
Molecular FormulaC12H16FNO2
Molecular Weight225.26 g/mol
Exact Mass225.12
IUPAC Name3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one
SMILESCOCCC(N)C(=O)Cc1cccc(F)c1
InChIInChI=1S/C12H16FNO2/c1-16-6-5-11(14)12(15)8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3
InChIKeyKZKDNSMQQOFKPA-UHFFFAOYSA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-amino-1-(3-fluorophenyl)-5-methoxypentan-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

Ethyl beta-amino-4-fluoro-alpha-(1-methylethyl)benzenebutanoate
CID 4327971
Methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7018988
CID 16194369
CID 16194369
Ethyl 3-amino-5-phenylpentanoate
CID 15696575
Methyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 21693993
Methyl 3-amino-5-phenylpentanoate
CID 21699720
methyl (2S)-2-amino-3-(2,4-difluorophenyl)propanoate
CID 29935670
Methyl 3-fluoro-D-phenylalaninate--hydrogen chloride (1/1)
CID 53487118
(S)-Ethyl 2-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 56777149
D-Phenylalanine, 4-fluoro-, methyl ester, hydrochloride (1:1)
CID 56777191
methyl (2S)-2-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 56777271
(R)-methyl 2-amino-3-(2,4-difluorophenyl)propanoate
CID 67095215

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one?
The IUPAC name of 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one (CID 116567161) is 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one.
What is the SMILES notation for 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one?
The canonical SMILES for 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one is COCCC(N)C(=O)Cc1cccc(F)c1.
What is the InChIKey of 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one?
The InChIKey is KZKDNSMQQOFKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO2/c1-16-6-5-11(14)12(15)8-9-3-2-4-10(13)7-9/h2-4,7,11H,5-6,8,14H2,1H3.
What are the key properties of 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one?
3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one has a molecular weight of 225.26 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-fluorophenyl)-5-methoxypentan-2-one is sourced from PubChem (CID 116567161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).