4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline

C17H24FN3 — CID 141213022

IUPAC4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline
SMILESNc1ccc(N2CCN(C3CC4CCC3C4)CC2)c(F)c1
InChIInChI=1S/C17H24FN3/c18-15-11-14(19)3-4-16(15)20-5-7-21(8-6-20)17-10-12-1-2-13(17)9-12/h3-4,11-13,17H,1-2,5-10,19H2
InChIKeyJPAIVBJVFBMLSF-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.72
Rot. Bonds2

About 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline

4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline (PubChem CID 141213022) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline
PubChem CID141213022
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC Name4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline
SMILESNc1ccc(N2CCN(C3CC4CCC3C4)CC2)c(F)c1
InChIInChI=1S/C17H24FN3/c18-15-11-14(19)3-4-16(15)20-5-7-21(8-6-20)17-10-12-1-2-13(17)9-12/h3-4,11-13,17H,1-2,5-10,19H2
InChIKeyJPAIVBJVFBMLSF-UHFFFAOYSA-N
XLogP2.72
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline?
The IUPAC name of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline (CID 141213022) is 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline.
What is the SMILES notation for 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline?
The canonical SMILES for 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline is Nc1ccc(N2CCN(C3CC4CCC3C4)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline?
The InChIKey is JPAIVBJVFBMLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c18-15-11-14(19)3-4-16(15)20-5-7-21(8-6-20)17-10-12-1-2-13(17)9-12/h3-4,11-13,17H,1-2,5-10,19H2.
What are the key properties of 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline?
4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline has a molecular weight of 289.40 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-3-fluoroaniline is sourced from PubChem (CID 141213022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).