N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

C16H20F3N3 — CID 86931345

IUPACN-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1CCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3N3/c1-11-14(12(2)22(3)21-11)8-9-20-10-13-6-4-5-7-15(13)16(17,18)19/h4-7,20H,8-10H2,1-3H3
InChIKeyNYCPNUWISDAASG-UHFFFAOYSA-N
MW311.35 g/mol
LogP3.39
Rot. Bonds5

About N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine

N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (PubChem CID 86931345) has the molecular formula C16H20F3N3 and a molecular weight of 311.35 g/mol. Its IUPAC name is N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
PubChem CID86931345
Molecular FormulaC16H20F3N3
Molecular Weight311.35 g/mol
Exact Mass311.16
IUPAC NameN-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
SMILESCc1nn(C)c(C)c1CCNCc1ccccc1C(F)(F)F
InChIInChI=1S/C16H20F3N3/c1-11-14(12(2)22(3)21-11)8-9-20-10-13-6-4-5-7-15(13)16(17,18)19/h4-7,20H,8-10H2,1-3H3
InChIKeyNYCPNUWISDAASG-UHFFFAOYSA-N
XLogP3.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)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-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine (CID 86931345) is N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is Cc1nn(C)c(C)c1CCNCc1ccccc1C(F)(F)F.
What is the InChIKey of N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
The InChIKey is NYCPNUWISDAASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3/c1-11-14(12(2)22(3)21-11)8-9-20-10-13-6-4-5-7-15(13)16(17,18)19/h4-7,20H,8-10H2,1-3H3.
What are the key properties of N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine?
N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine has a molecular weight of 311.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(trifluoromethyl)phenyl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 86931345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).