4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline

C13H20FN3O — CID 88571838

IUPAC4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline
SMILESCOc1cc(N2CCN(CCF)CC2)ccc1N
InChIInChI=1S/C13H20FN3O/c1-18-13-10-11(2-3-12(13)15)17-8-6-16(5-4-14)7-9-17/h2-3,10H,4-9,15H2,1H3
InChIKeySZYMLGKHKGKYEX-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.37
Rot. Bonds4

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

4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline (PubChem CID 88571838) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline.

Molecular Properties

Compound Name4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline
PubChem CID88571838
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline
SMILESCOc1cc(N2CCN(CCF)CC2)ccc1N
InChIInChI=1S/C13H20FN3O/c1-18-13-10-11(2-3-12(13)15)17-8-6-16(5-4-14)7-9-17/h2-3,10H,4-9,15H2,1H3
InChIKeySZYMLGKHKGKYEX-UHFFFAOYSA-N
XLogP1.37
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline?
The IUPAC name of 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline (CID 88571838) is 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline.
What is the SMILES notation for 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline?
The canonical SMILES for 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline is COc1cc(N2CCN(CCF)CC2)ccc1N.
What is the InChIKey of 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline?
The InChIKey is SZYMLGKHKGKYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-18-13-10-11(2-3-12(13)15)17-8-6-16(5-4-14)7-9-17/h2-3,10H,4-9,15H2,1H3.
What are the key properties of 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline?
4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline has a molecular weight of 253.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-fluoroethyl)piperazin-1-yl]-2-methoxyaniline is sourced from PubChem (CID 88571838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).