4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one

C13H18FNO2 — CID 116612356

IUPAC4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
SMILESCOc1cccc(CC(=O)C(C)C(C)N)c1F
InChIInChI=1S/C13H18FNO2/c1-8(9(2)15)11(16)7-10-5-4-6-12(17-3)13(10)14/h4-6,8-9H,7,15H2,1-3H3
InChIKeyIOARVQLFLYJLJE-UHFFFAOYSA-N
MW239.29 g/mol
LogP1.93
Rot. Bonds5

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

4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one (PubChem CID 116612356) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one.

Molecular Properties

Compound Name4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
PubChem CID116612356
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one
SMILESCOc1cccc(CC(=O)C(C)C(C)N)c1F
InChIInChI=1S/C13H18FNO2/c1-8(9(2)15)11(16)7-10-5-4-6-12(17-3)13(10)14/h4-6,8-9H,7,15H2,1-3H3
InChIKeyIOARVQLFLYJLJE-UHFFFAOYSA-N
XLogP1.93
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800224
1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
CID 103453798
4-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-amine
CID 104792644
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
1-(2-aminophenyl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 113453735
4-(2-fluoro-3-methoxyphenyl)-3-methylbutanoic acid
CID 104795667
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
2-[(2-fluoro-3-methoxyphenyl)methylsulfinyl]propanoic acid
CID 104794331
2-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]ethanol
CID 113453837
methyl 2-[(2-fluoro-3-methoxyphenyl)methyl-propan-2-ylamino]acetate
CID 113453832

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one?
The IUPAC name of 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one (CID 116612356) is 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one.
What is the SMILES notation for 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one?
The canonical SMILES for 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one is COc1cccc(CC(=O)C(C)C(C)N)c1F.
What is the InChIKey of 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one?
The InChIKey is IOARVQLFLYJLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-8(9(2)15)11(16)7-10-5-4-6-12(17-3)13(10)14/h4-6,8-9H,7,15H2,1-3H3.
What are the key properties of 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one?
4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one has a molecular weight of 239.29 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-fluoro-3-methoxyphenyl)-3-methylpentan-2-one is sourced from PubChem (CID 116612356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).