5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one

C13H18FNO2 — CID 116956141

IUPAC5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
SMILESCNC(CCC(C)=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-9(16)4-6-12(15-2)10-5-7-13(17-3)11(14)8-10/h5,7-8,12,15H,4,6H2,1-3H3
InChIKeyXYBRBVIRYVMTPQ-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.46
Rot. Bonds6

About 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one

5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one (PubChem CID 116956141) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one.

Molecular Properties

Compound Name5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
PubChem CID116956141
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one
SMILESCNC(CCC(C)=O)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H18FNO2/c1-9(16)4-6-12(15-2)10-5-7-13(17-3)11(14)8-10/h5,7-8,12,15H,4,6H2,1-3H3
InChIKeyXYBRBVIRYVMTPQ-UHFFFAOYSA-N
XLogP2.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propane-1-thiol
CID 116831365
3-(3-fluoro-4-methoxyphenyl)-3-(methylamino)propanamide
CID 65236183
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-4-yn-1-amine
CID 105037077
1-(3-fluoro-4-methoxyphenyl)-N-methylhex-5-yn-1-amine
CID 105033634
(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
1-(3-fluoro-4-methoxyphenyl)-N,3,4,4-tetramethylpentan-1-amine
CID 55261480
2-tert-butylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65132898
4-(dimethylamino)-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116910493
1-(3-fluoro-4-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 114976941
4-amino-4-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116940504
2-ethylsulfanyl-1-(3-fluoro-4-methoxyphenyl)-N-methylethanamine
CID 65127588
1-(3-fluoro-4-methoxyphenyl)-N-methyl-2-propoxyethanamine
CID 62797505

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one?
The IUPAC name of 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one (CID 116956141) is 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one.
What is the SMILES notation for 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one?
The canonical SMILES for 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one is CNC(CCC(C)=O)c1ccc(OC)c(F)c1.
What is the InChIKey of 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one?
The InChIKey is XYBRBVIRYVMTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9(16)4-6-12(15-2)10-5-7-13(17-3)11(14)8-10/h5,7-8,12,15H,4,6H2,1-3H3.
What are the key properties of 5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one?
5-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one has a molecular weight of 239.29 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-(3-fluoro-4-methoxyphenyl)-5-(methylamino)pentan-2-one is sourced from PubChem (CID 116956141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).