3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one

C14H20FNO2 — CID 116553429

IUPAC3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
SMILESCOc1ccc(CC(=O)C(N)CC(C)C)cc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)6-12(16)13(17)8-10-4-5-14(18-3)11(15)7-10/h4-5,7,9,12H,6,8,16H2,1-3H3
InChIKeyMPPJGRGRZAXZJO-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.32
Rot. Bonds6

About 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one

3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one (PubChem CID 116553429) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
PubChem CID116553429
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
SMILESCOc1ccc(CC(=O)C(N)CC(C)C)cc1F
InChIInChI=1S/C14H20FNO2/c1-9(2)6-12(16)13(17)8-10-4-5-14(18-3)11(15)7-10/h4-5,7,9,12H,6,8,16H2,1-3H3
InChIKeyMPPJGRGRZAXZJO-UHFFFAOYSA-N
XLogP2.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
CID 116606481
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-amine
CID 62601628
3-ethoxy-1-(3-fluoro-4-methoxyphenyl)-4-methylpentan-2-one
CID 116708613
1-(3-fluoro-4-methoxyphenyl)-3-methyl-4-(methylamino)butan-2-one
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1-(3-fluoro-4-methoxyphenyl)-3-methoxypentan-2-one
CID 116707093
2-[(3-fluoro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 61130269
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
3-(3-fluoro-4-methoxyphenyl)-1-methoxy-1-phenylpropan-2-one
CID 116751347
3-amino-1-(4-hydroxyphenyl)-5-methylhexan-2-one
CID 116553588
ethyl 2-[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]propanoate
CID 47368271
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one?
The IUPAC name of 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one (CID 116553429) is 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one.
What is the SMILES notation for 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one?
The canonical SMILES for 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one is COc1ccc(CC(=O)C(N)CC(C)C)cc1F.
What is the InChIKey of 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one?
The InChIKey is MPPJGRGRZAXZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-9(2)6-12(16)13(17)8-10-4-5-14(18-3)11(15)7-10/h4-5,7,9,12H,6,8,16H2,1-3H3.
What are the key properties of 3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one?
3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one has a molecular weight of 253.32 g/mol, XLogP of 2.32, 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-fluoro-4-methoxyphenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116553429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).