3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline

C13H19F2N3O — CID 118648209

IUPAC3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline
SMILESCOCCNc1cc(F)c(N2CCNCC2)c(F)c1
InChIInChI=1S/C13H19F2N3O/c1-19-7-4-17-10-8-11(14)13(12(15)9-10)18-5-2-16-3-6-18/h8-9,16-17H,2-7H2,1H3
InChIKeyALFDSFHDSAGCSI-UHFFFAOYSA-N
MW271.31 g/mol
LogP1.43
Rot. Bonds5

About 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline

3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline (PubChem CID 118648209) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline.

Molecular Properties

Compound Name3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline
PubChem CID118648209
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline
SMILESCOCCNc1cc(F)c(N2CCNCC2)c(F)c1
InChIInChI=1S/C13H19F2N3O/c1-19-7-4-17-10-8-11(14)13(12(15)9-10)18-5-2-16-3-6-18/h8-9,16-17H,2-7H2,1H3
InChIKeyALFDSFHDSAGCSI-UHFFFAOYSA-N
XLogP1.43
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline?
The IUPAC name of 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline (CID 118648209) is 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline.
What is the SMILES notation for 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline?
The canonical SMILES for 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline is COCCNc1cc(F)c(N2CCNCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline?
The InChIKey is ALFDSFHDSAGCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-19-7-4-17-10-8-11(14)13(12(15)9-10)18-5-2-16-3-6-18/h8-9,16-17H,2-7H2,1H3.
What are the key properties of 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline?
3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline has a molecular weight of 271.31 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-N-(2-methoxyethyl)-4-piperazin-1-ylaniline is sourced from PubChem (CID 118648209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).