1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone

C13H18FN3O — CID 102813334

IUPAC1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(F)cc(CN)c2)CC1
InChIInChI=1S/C13H18FN3O/c1-10(18)16-2-4-17(5-3-16)13-7-11(9-15)6-12(14)8-13/h6-8H,2-5,9,15H2,1H3
InChIKeyFXJZMLQVMCTETG-UHFFFAOYSA-N
MW251.30 g/mol
LogP0.95
Rot. Bonds2

About 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone

1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone (PubChem CID 102813334) has the molecular formula C13H18FN3O and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone
PubChem CID102813334
Molecular FormulaC13H18FN3O
Molecular Weight251.30 g/mol
Exact Mass251.14
IUPAC Name1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(F)cc(CN)c2)CC1
InChIInChI=1S/C13H18FN3O/c1-10(18)16-2-4-17(5-3-16)13-7-11(9-15)6-12(14)8-13/h6-8H,2-5,9,15H2,1H3
InChIKeyFXJZMLQVMCTETG-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-[3-(aminomethyl)-5-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 102813773
1-[4-[3-fluoro-5-(methylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 106530754
(3-fluoro-5-pyrrolidin-1-ylphenyl)methanamine
CID 102813283
1-[3-(aminomethyl)-5-fluorophenyl]piperidine-4-carboxamide
CID 102813342
[3-fluoro-5-(4-pyrimidin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 102813357
[3-(3,3-dimethylpyrrolidin-1-yl)-5-fluorophenyl]methanamine
CID 102814167
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
4-[3-(aminomethyl)-5-fluorophenyl]piperazin-2-one
CID 102813310
[3-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-5-fluorophenyl]methanamine
CID 102814339
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
CID 102814349
1-(4-acetylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508298
[3-fluoro-5-(4-methylsulfonylpiperazin-1-yl)phenyl]methanol
CID 106529878

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone (CID 102813334) is 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(F)cc(CN)c2)CC1.
What is the InChIKey of 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone?
The InChIKey is FXJZMLQVMCTETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O/c1-10(18)16-2-4-17(5-3-16)13-7-11(9-15)6-12(14)8-13/h6-8H,2-5,9,15H2,1H3.
What are the key properties of 1-[4-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone?
1-[4-[3-(aminomethyl)-5-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-[3-(aminomethyl)-5-fluorophenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 102813334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).