3-[4-(2-fluoroethyl)piperazin-1-yl]aniline

C12H18FN3 — CID 80694905

IUPAC3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(CCF)CC2)c1
InChIInChI=1S/C12H18FN3/c13-4-5-15-6-8-16(9-7-15)12-3-1-2-11(14)10-12/h1-3,10H,4-9,14H2
InChIKeyORDLRONXKNYIGG-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.36
Rot. Bonds3

About 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline

3-[4-(2-fluoroethyl)piperazin-1-yl]aniline (PubChem CID 80694905) has the molecular formula C12H18FN3 and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
PubChem CID80694905
Molecular FormulaC12H18FN3
Molecular Weight223.29 g/mol
Exact Mass223.15
IUPAC Name3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
SMILESNc1cccc(N2CCN(CCF)CC2)c1
InChIInChI=1S/C12H18FN3/c13-4-5-15-6-8-16(9-7-15)12-3-1-2-11(14)10-12/h1-3,10H,4-9,14H2
InChIKeyORDLRONXKNYIGG-UHFFFAOYSA-N
XLogP1.36
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-fluoroethyl)piperazin-1-yl]phenol
CID 11206864
3-[4-(2-propan-2-yloxyethyl)piperazin-1-yl]aniline
CID 61484816
3-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]aniline
CID 60892068
3-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]aniline
CID 115942867
3-[4-(cyclopentylmethyl)piperazin-1-yl]aniline
CID 61344824
3-fluoro-4-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 58377296
3-(4-ethyl-1,4-diazepan-1-yl)aniline
CID 22330011
3-[4-(4-fluorophenyl)piperazin-1-yl]aniline
CID 28799981
3-[4-(2-pyridin-3-ylethyl)piperazin-1-yl]aniline
CID 63262779
4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline
CID 88571838
3-[4-[2-(2-methylimidazol-1-yl)ethyl]piperazin-1-yl]aniline
CID 61493690
1-(3-aminophenyl)-3-(4-phenylpiperazin-1-yl)propan-1-one
CID 82071142

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
The IUPAC name of 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline (CID 80694905) is 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
The canonical SMILES for 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline is Nc1cccc(N2CCN(CCF)CC2)c1.
What is the InChIKey of 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
The InChIKey is ORDLRONXKNYIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3/c13-4-5-15-6-8-16(9-7-15)12-3-1-2-11(14)10-12/h1-3,10H,4-9,14H2.
What are the key properties of 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline?
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline has a molecular weight of 223.29 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-fluoroethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 80694905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).