1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone

C13H18FN3O2 — CID 55215680

IUPAC1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)c(N)cc1F
InChIInChI=1S/C13H18FN3O2/c1-9(18)16-3-5-17(6-4-16)12-8-13(19-2)10(14)7-11(12)15/h7-8H,3-6,15H2,1-2H3
InChIKeyMDVPMNZVBWHQLK-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.09
Rot. Bonds2

About 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone

1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 55215680) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID55215680
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(C)=O)CC2)c(N)cc1F
InChIInChI=1S/C13H18FN3O2/c1-9(18)16-3-5-17(6-4-16)12-8-13(19-2)10(14)7-11(12)15/h7-8H,3-6,15H2,1-2H3
InChIKeyMDVPMNZVBWHQLK-UHFFFAOYSA-N
XLogP1.09
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-amino-2-fluoro-5-methoxyphenyl)-1,4-diazepan-1-yl]ethanone
CID 107259042
2-(azepan-1-yl)-5-fluoro-4-methoxyaniline
CID 55215490
1-(2-amino-4-fluoro-5-methoxyphenyl)piperidine-4-carboxamide
CID 55215681
5-fluoro-4-methoxy-2-piperazin-1-ylaniline
CID 63597500
N-[[1-(2-amino-4-fluoro-5-methoxyphenyl)piperidin-4-yl]methyl]acetamide
CID 102735902
1-(2-amino-4-fluoro-5-methoxyphenyl)-4-methylpiperidin-4-ol
CID 81097828
5-fluoro-4-methoxy-2-(1,4-oxazepan-4-yl)aniline
CID 63598726
1-[4-(2-amino-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 113392458
1-(2-amino-4-fluoro-5-methoxyphenyl)pyrrolidine-2-carboxamide
CID 55215875
2-(3,5-dimethylpiperidin-1-yl)-5-fluoro-4-methoxyaniline
CID 63597631
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone (CID 55215680) is 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone is COc1cc(N2CCN(C(C)=O)CC2)c(N)cc1F.
What is the InChIKey of 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is MDVPMNZVBWHQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9(18)16-3-5-17(6-4-16)12-8-13(19-2)10(14)7-11(12)15/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone?
1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 267.30 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-amino-4-fluoro-5-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 55215680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).