3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one

C13H18FNO3 — CID 117391123

IUPAC3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one
SMILESCOc1cc(C(C)F)cc(C(=O)CCN)c1OC
InChIInChI=1S/C13H18FNO3/c1-8(14)9-6-10(11(16)4-5-15)13(18-3)12(7-9)17-2/h6-8H,4-5,15H2,1-3H3
InChIKeyNJBJIUKOYHCTGH-UHFFFAOYSA-N
MW255.29 g/mol
LogP2.27
Rot. Bonds6

About 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one

3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one (PubChem CID 117391123) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one
PubChem CID117391123
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one
SMILESCOc1cc(C(C)F)cc(C(=O)CCN)c1OC
InChIInChI=1S/C13H18FNO3/c1-8(14)9-6-10(11(16)4-5-15)13(18-3)12(7-9)17-2/h6-8H,4-5,15H2,1-3H3
InChIKeyNJBJIUKOYHCTGH-UHFFFAOYSA-N
XLogP2.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dimethoxy-5-propan-2-ylphenyl)-2-(methylamino)ethanone
CID 117381796
3-amino-1-[5-(difluoromethyl)-2,4-dimethoxyphenyl]propan-1-one
CID 117401274
3-amino-1-(4,5-difluoro-2-methoxyphenyl)propan-1-one
CID 84783750
1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]-2-methylpropan-2-amine
CID 117391659
3-amino-1-(3-chloro-5-fluoro-2-methoxyphenyl)propan-1-one
CID 84794927
3-amino-1-(5-ethyl-3-fluoro-2-methoxyphenyl)propan-1-one
CID 117323328
3-amino-1-(5-fluoro-2,4-dimethoxyphenyl)propan-1-one
CID 117326578
3-amino-1-(3,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82296158
(E)-3-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]prop-2-en-1-amine
CID 117350900
3-amino-1-(4-fluoro-2,3-dimethoxyphenyl)propan-1-one
CID 117326576
3-amino-1-(4-fluoro-5-hydroxy-2-methoxyphenyl)propan-1-one
CID 117303668
3-amino-1-(4-chloro-2-methoxy-3,5-dimethylphenyl)propan-1-one
CID 117356323

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one?
The IUPAC name of 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one (CID 117391123) is 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one is COc1cc(C(C)F)cc(C(=O)CCN)c1OC.
What is the InChIKey of 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one?
The InChIKey is NJBJIUKOYHCTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-8(14)9-6-10(11(16)4-5-15)13(18-3)12(7-9)17-2/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one?
3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one has a molecular weight of 255.29 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]propan-1-one is sourced from PubChem (CID 117391123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).