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

C14H20FNO2 — CID 116571457

IUPAC5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one
SMILESCOc1cccc(CC(=O)CCC(C)(C)N)c1F
InChIInChI=1S/C14H20FNO2/c1-14(2,16)8-7-11(17)9-10-5-4-6-12(18-3)13(10)15/h4-6H,7-9,16H2,1-3H3
InChIKeyFNOLTIOIDIDCFR-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.46
Rot. Bonds6

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

5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one (PubChem CID 116571457) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one
PubChem CID116571457
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one
SMILESCOc1cccc(CC(=O)CCC(C)(C)N)c1F
InChIInChI=1S/C14H20FNO2/c1-14(2,16)8-7-11(17)9-10-5-4-6-12(18-3)13(10)15/h4-6H,7-9,16H2,1-3H3
InChIKeyFNOLTIOIDIDCFR-UHFFFAOYSA-N
XLogP2.46
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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
3-amino-4,4,4-trifluoro-1-(2-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
CID 116593098
4-cyclopentyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800308
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997
1-anilino-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 116555441
5,5-dimethylhexanoic acid;(2-fluoro-3-methoxyphenyl)methanamine
CID 167496393
1-(2-fluoro-3-methoxyphenyl)-3-(4-methylphenyl)propan-2-one
CID 104793411
1-(2,4-difluorophenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793440
1-(3,5-dimethylphenyl)-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 104793415
3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
CID 103446967
1-(2-fluoro-3-methoxyphenyl)-3-(3-methylphenyl)propan-2-one
CID 104793404
1-cyclopentyl-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 115800128

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one?
The IUPAC name of 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one (CID 116571457) is 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one.
What is the SMILES notation for 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one?
The canonical SMILES for 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one is COc1cccc(CC(=O)CCC(C)(C)N)c1F.
What is the InChIKey of 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one?
The InChIKey is FNOLTIOIDIDCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2/c1-14(2,16)8-7-11(17)9-10-5-4-6-12(18-3)13(10)15/h4-6H,7-9,16H2,1-3H3.
What are the key properties of 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one?
5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one has a molecular weight of 253.32 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-fluoro-3-methoxyphenyl)-5-methylhexan-2-one is sourced from PubChem (CID 116571457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).