1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine

C12H12F3N3O — CID 82712652

IUPAC1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFC(F)(F)CONCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)9-19-17-8-10-2-4-11(5-3-10)18-7-1-6-16-18/h1-7,17H,8-9H2
InChIKeyPURMRXJZGZQUSL-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.46
Rot. Bonds5

About 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine

1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine (PubChem CID 82712652) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine.

Molecular Properties

Compound Name1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
PubChem CID82712652
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine
SMILESFC(F)(F)CONCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)9-19-17-8-10-2-4-11(5-3-10)18-7-1-6-16-18/h1-7,17H,8-9H2
InChIKeyPURMRXJZGZQUSL-UHFFFAOYSA-N
XLogP2.46
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-methoxyethoxy)-1-(4-pyrazol-1-ylphenyl)methanamine
CID 82714540
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856425
2-(4-pyrazol-1-ylphenyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
CID 86990308
2-methyl-1-[2-(4-pyrazol-1-ylphenyl)ethyl]-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857978
N-[(4-pyrazol-1-ylphenyl)methyl]piperidin-1-amine
CID 83006670
3,3-dimethyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-1-amine
CID 115581160
2-methyl-1-[(4-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471920
2-[(4-pyrazol-1-ylphenyl)methylamino]propane-1,3-diol
CID 65310420
3-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]propan-1-amine
CID 115573877
2-butoxy-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 61170676
4-ethyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43226671
1-methoxy-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-2-amine
CID 65047843

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The IUPAC name of 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine (CID 82712652) is 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine.
What is the SMILES notation for 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The canonical SMILES for 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine is FC(F)(F)CONCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
The InChIKey is PURMRXJZGZQUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)9-19-17-8-10-2-4-11(5-3-10)18-7-1-6-16-18/h1-7,17H,8-9H2.
What are the key properties of 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine?
1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine has a molecular weight of 271.24 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyrazol-1-ylphenyl)-N-(2,2,2-trifluoroethoxy)methanamine is sourced from PubChem (CID 82712652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).