4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline

C12H16F2N2O — CID 57416121

IUPAC4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCC(F)(F)CC2)ccc1N
InChIInChI=1S/C12H16F2N2O/c1-17-11-8-9(2-3-10(11)15)16-6-4-12(13,14)5-7-16/h2-3,8H,4-7,15H2,1H3
InChIKeyLURQGAIFHPLQJY-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.51
Rot. Bonds2

About 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline

4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline (PubChem CID 57416121) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
PubChem CID57416121
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
SMILESCOc1cc(N2CCC(F)(F)CC2)ccc1N
InChIInChI=1S/C12H16F2N2O/c1-17-11-8-9(2-3-10(11)15)16-6-4-12(13,14)5-7-16/h2-3,8H,4-7,15H2,1H3
InChIKeyLURQGAIFHPLQJY-UHFFFAOYSA-N
XLogP2.51
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
The IUPAC name of 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline (CID 57416121) is 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline.
What is the SMILES notation for 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
The canonical SMILES for 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline is COc1cc(N2CCC(F)(F)CC2)ccc1N.
What is the InChIKey of 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
The InChIKey is LURQGAIFHPLQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-17-11-8-9(2-3-10(11)15)16-6-4-12(13,14)5-7-16/h2-3,8H,4-7,15H2,1H3.
What are the key properties of 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline has a molecular weight of 242.27 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline is sourced from PubChem (CID 57416121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).