3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline

C12H16F2N2O — CID 166176382

IUPAC3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
SMILESCOc1c(N)cccc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H16F2N2O/c1-17-11-9(15)3-2-4-10(11)16-7-5-12(13,14)6-8-16/h2-4H,5-8,15H2,1H3
InChIKeyIQVZQSDKMRSDOT-UHFFFAOYSA-N
MW242.27 g/mol
LogP2.51
Rot. Bonds2

About 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline

3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline (PubChem CID 166176382) has the molecular formula C12H16F2N2O and a molecular weight of 242.27 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline.

Molecular Properties

Compound Name3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
PubChem CID166176382
Molecular FormulaC12H16F2N2O
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline
SMILESCOc1c(N)cccc1N1CCC(F)(F)CC1
InChIInChI=1S/C12H16F2N2O/c1-17-11-9(15)3-2-4-10(11)16-7-5-12(13,14)6-8-16/h2-4H,5-8,15H2,1H3
InChIKeyIQVZQSDKMRSDOT-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'}

Analyze 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
The IUPAC name of 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline (CID 166176382) is 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline.
What is the SMILES notation for 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
The canonical SMILES for 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline is COc1c(N)cccc1N1CCC(F)(F)CC1.
What is the InChIKey of 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
The InChIKey is IQVZQSDKMRSDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O/c1-17-11-9(15)3-2-4-10(11)16-7-5-12(13,14)6-8-16/h2-4H,5-8,15H2,1H3.
What are the key properties of 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline?
3-(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 3-(4,4-difluoropiperidin-1-yl)-2-methoxyaniline is sourced from PubChem (CID 166176382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).