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

C13H14FNO2 — CID 116606481

IUPAC3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H14FNO2/c1-3-4-11(15)12(16)8-9-5-6-13(17-2)10(14)7-9/h1,5-7,11H,4,8,15H2,2H3
InChIKeyDILAISXCKRGEIK-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.30
Rot. Bonds5

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

3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one (PubChem CID 116606481) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one.

Molecular Properties

Compound Name3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
PubChem CID116606481
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one
SMILESC#CCC(N)C(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C13H14FNO2/c1-3-4-11(15)12(16)8-9-5-6-13(17-2)10(14)7-9/h1,5-7,11H,4,8,15H2,2H3
InChIKeyDILAISXCKRGEIK-UHFFFAOYSA-N
XLogP1.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-(3-fluoro-4-methoxyphenyl)-5-methylhexan-2-one
CID 116553429
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
1-(3-fluoro-4-methoxyphenyl)-3-methoxypentan-2-one
CID 116707093
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
CID 116586735
1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
3-(3-fluoro-4-methoxyphenyl)-1-methoxy-1-phenylpropan-2-one
CID 116751347
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511
[1-amino-2-(3-fluoro-4-methoxyphenyl)ethylidene]azanium
CID 6347254
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 119434544
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one?
The IUPAC name of 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one (CID 116606481) is 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one.
What is the SMILES notation for 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one?
The canonical SMILES for 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one is C#CCC(N)C(=O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one?
The InChIKey is DILAISXCKRGEIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-3-4-11(15)12(16)8-9-5-6-13(17-2)10(14)7-9/h1,5-7,11H,4,8,15H2,2H3.
What are the key properties of 3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one?
3-amino-1-(3-fluoro-4-methoxyphenyl)hex-5-yn-2-one has a molecular weight of 235.26 g/mol, XLogP of 1.30, 5 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)hex-5-yn-2-one is sourced from PubChem (CID 116606481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).