3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one

C14H20FNO2 — CID 114350472

IUPAC3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C14H20FNO2/c1-10-8-12(15)6-5-11(10)9-14(17)13(16)4-3-7-18-2/h5-6,8,13H,3-4,7,9,16H2,1-2H3
InChIKeyCEDGSJDXYNQPKF-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.00
Rot. Bonds7

About 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one

3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one (PubChem CID 114350472) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
PubChem CID114350472
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccc(F)cc1C
InChIInChI=1S/C14H20FNO2/c1-10-8-12(15)6-5-11(10)9-14(17)13(16)4-3-7-18-2/h5-6,8,13H,3-4,7,9,16H2,1-2H3
InChIKeyCEDGSJDXYNQPKF-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.00
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

1,1-difluoro-3-(4-fluoro-2-methylphenyl)propan-2-one
CID 114347353
2-amino-1-(3,5-difluorophenyl)-5-methoxypentan-1-one
CID 116593859
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
CID 114347367
3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
CID 116593688
2-amino-N-(2,5-difluorophenyl)-5-methoxypentanamide
CID 81081032
4-amino-1-(4-fluoro-2-methylphenyl)-3-methylbutan-2-one
CID 114350390
4,4,4-trifluoro-1-(4-fluoro-2-methylphenyl)-3-(trifluoromethyl)butan-2-one
CID 103311604
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1-methoxypropan-2-one
CID 114347373
3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 116593633
1-(5-fluoro-2-methylphenyl)-4-methoxybutan-1-ol
CID 62606584
3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
CID 116567369

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one (CID 114350472) is 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one is COCCCC(N)C(=O)Cc1ccc(F)cc1C.
What is the InChIKey of 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one?
The InChIKey is CEDGSJDXYNQPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-10-8-12(15)6-5-11(10)9-14(17)13(16)4-3-7-18-2/h5-6,8,13H,3-4,7,9,16H2,1-2H3.
What are the key properties of 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one?
3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one has a molecular weight of 253.32 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 114350472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).