3-fluoroaniline;1-piperazin-1-ylethanone

C12H18FN3O — CID 69484090

IUPAC3-fluoroaniline;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.Nc1cccc(F)c1
InChIInChI=1S/C6H6FN.C6H12N2O/c7-5-2-1-3-6(8)4-5;1-6(9)8-4-2-7-3-5-8/h1-4H,8H2;7H,2-5H2,1H3
InChIKeyJFNIZAHHWFGTMJ-UHFFFAOYSA-N
MW239.29 g/mol
LogP0.85
Rot. Bonds

About 3-fluoroaniline;1-piperazin-1-ylethanone

3-fluoroaniline;1-piperazin-1-ylethanone (PubChem CID 69484090) has the molecular formula C12H18FN3O and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-fluoroaniline;1-piperazin-1-ylethanone.

Molecular Properties

Compound Name3-fluoroaniline;1-piperazin-1-ylethanone
PubChem CID69484090
Molecular FormulaC12H18FN3O
Molecular Weight239.29 g/mol
Exact Mass239.14
IUPAC Name3-fluoroaniline;1-piperazin-1-ylethanone
SMILESCC(=O)N1CCNCC1.Nc1cccc(F)c1
InChIInChI=1S/C6H6FN.C6H12N2O/c7-5-2-1-3-6(8)4-5;1-6(9)8-4-2-7-3-5-8/h1-4H,8H2;7H,2-5H2,1H3
InChIKeyJFNIZAHHWFGTMJ-UHFFFAOYSA-N
XLogP0.85
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-aminophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 115342869
(3-amino-5-fluorophenyl)-piperazin-1-ylmethanone
CID 82509521
N-[(3-fluorophenyl)methyl]-N-methylpiperazine-1-carboxamide
CID 28802293
2-fluoroacetic acid;3-fluoroaniline
CID 174793290
3-fluoro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 43603186
ethene;1-piperazin-1-ylethanone
CID 145071339
1-(3-fluorophenyl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116599252
1-[4-(4-fluoro-2-nitrophenyl)piperazin-1-yl]ethanone;1-piperazin-1-ylethanone
CID 159833793
(2S)-N-(3-fluorophenyl)-2-piperazin-1-ylpropanamide
CID 28507016
3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 115341158
N-(3-aminophenyl)-N-[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]acetamide
CID 108819979
3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454984

Frequently Asked Questions

What is the IUPAC name of 3-fluoroaniline;1-piperazin-1-ylethanone?
The IUPAC name of 3-fluoroaniline;1-piperazin-1-ylethanone (CID 69484090) is 3-fluoroaniline;1-piperazin-1-ylethanone.
What is the SMILES notation for 3-fluoroaniline;1-piperazin-1-ylethanone?
The canonical SMILES for 3-fluoroaniline;1-piperazin-1-ylethanone is CC(=O)N1CCNCC1.Nc1cccc(F)c1.
What is the InChIKey of 3-fluoroaniline;1-piperazin-1-ylethanone?
The InChIKey is JFNIZAHHWFGTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN.C6H12N2O/c7-5-2-1-3-6(8)4-5;1-6(9)8-4-2-7-3-5-8/h1-4H,8H2;7H,2-5H2,1H3.
What are the key properties of 3-fluoroaniline;1-piperazin-1-ylethanone?
3-fluoroaniline;1-piperazin-1-ylethanone has a molecular weight of 239.29 g/mol, XLogP of 0.85, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoroaniline;1-piperazin-1-ylethanone is sourced from PubChem (CID 69484090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).