1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone

C13H18FN3O — CID 79516677

IUPAC1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(F)c2CN)CC1
InChIInChI=1S/C13H18FN3O/c1-10(18)16-5-7-17(8-6-16)13-4-2-3-12(14)11(13)9-15/h2-4H,5-9,15H2,1H3
InChIKeyPVTIMOLTJCQNSY-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.95
Rot. Bonds2

About 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone

1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone (PubChem CID 79516677) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
PubChem CID79516677
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cccc(F)c2CN)CC1
InChIInChI=1S/C13H18FN3O/c1-10(18)16-5-7-17(8-6-16)13-4-2-3-12(14)11(13)9-15/h2-4H,5-9,15H2,1H3
InChIKeyPVTIMOLTJCQNSY-UHFFFAOYSA-N
XLogP0.95
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
CID 114879594
4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylic acid
CID 18444483
[2-fluoro-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)phenyl]methanamine
CID 79516544
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;1-fluoro-2-methylbenzene
CID 144750411
tert-butyl 4-[2-(aminomethyl)-3-[(2-fluorophenyl)methylamino]phenyl]piperazine-1-carboxylate
CID 69115564
1-[2-(aminomethyl)-3-fluorophenyl]-N-methylpiperidine-3-carboxamide
CID 103194586
1-[2-(aminomethyl)-3-fluorophenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691423
[2-(3-ethylazetidin-1-yl)-6-fluorophenyl]methanamine
CID 79687629
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
[1-[2-(aminomethyl)-3-fluorophenyl]piperidin-3-yl]methanol
CID 79516188
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone (CID 79516677) is 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cccc(F)c2CN)CC1.
What is the InChIKey of 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone?
The InChIKey is PVTIMOLTJCQNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-10(18)16-5-7-17(8-6-16)13-4-2-3-12(14)11(13)9-15/h2-4H,5-9,15H2,1H3.
What are the key properties of 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone?
1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone has a molecular weight of 251.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 79516677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).