N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine

C13H22ClF2N3 — CID 107487801

IUPACN-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
SMILESCCC(CC)n1ccc(CN(CCCl)CC(F)F)n1
InChIInChI=1S/C13H22ClF2N3/c1-3-12(4-2)19-7-5-11(17-19)9-18(8-6-14)10-13(15)16/h5,7,12-13H,3-4,6,8-10H2,1-2H3
InChIKeyLQBDRIVNJBSUMT-UHFFFAOYSA-N
MW293.79 g/mol
LogP3.55
Rot. Bonds9

About N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine

N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine (PubChem CID 107487801) has the molecular formula C13H22ClF2N3 and a molecular weight of 293.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
PubChem CID107487801
Molecular FormulaC13H22ClF2N3
Molecular Weight293.79 g/mol
Exact Mass293.15
IUPAC NameN-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine
SMILESCCC(CC)n1ccc(CN(CCCl)CC(F)F)n1
InChIInChI=1S/C13H22ClF2N3/c1-3-12(4-2)19-7-5-11(17-19)9-18(8-6-14)10-13(15)16/h5,7,12-13H,3-4,6,8-10H2,1-2H3
InChIKeyLQBDRIVNJBSUMT-UHFFFAOYSA-N
XLogP3.55
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-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 N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine (CID 107487801) is N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine is CCC(CC)n1ccc(CN(CCCl)CC(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is LQBDRIVNJBSUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClF2N3/c1-3-12(4-2)19-7-5-11(17-19)9-18(8-6-14)10-13(15)16/h5,7,12-13H,3-4,6,8-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine?
N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 293.79 g/mol, XLogP of 3.55, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,2-difluoro-N-[(1-pentan-3-ylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 107487801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).