2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine

C12H21F2N3O — CID 103080965

IUPAC2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)c1nn(C)cc1CNCCOCC(F)F
InChIInChI=1S/C12H21F2N3O/c1-9(2)12-10(7-17(3)16-12)6-15-4-5-18-8-11(13)14/h7,9,11,15H,4-6,8H2,1-3H3
InChIKeyFAHBQKUBLWTHOC-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.91
Rot. Bonds8

About 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine

2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine (PubChem CID 103080965) has the molecular formula C12H21F2N3O and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
PubChem CID103080965
Molecular FormulaC12H21F2N3O
Molecular Weight261.32 g/mol
Exact Mass261.17
IUPAC Name2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCC(C)c1nn(C)cc1CNCCOCC(F)F
InChIInChI=1S/C12H21F2N3O/c1-9(2)12-10(7-17(3)16-12)6-15-4-5-18-8-11(13)14/h7,9,11,15H,4-6,8H2,1-3H3
InChIKeyFAHBQKUBLWTHOC-UHFFFAOYSA-N
XLogP1.91
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine 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 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine (CID 103080965) is 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine is CC(C)c1nn(C)cc1CNCCOCC(F)F.
What is the InChIKey of 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is FAHBQKUBLWTHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O/c1-9(2)12-10(7-17(3)16-12)6-15-4-5-18-8-11(13)14/h7,9,11,15H,4-6,8H2,1-3H3.
What are the key properties of 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 261.32 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethoxy)-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 103080965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).