2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

C13H14F3N3 — CID 64772172

IUPAC2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C13H14F3N3/c1-8(2)19-4-3-10(18-19)7-17-12-6-9(14)5-11(15)13(12)16/h3-6,8,17H,7H2,1-2H3
InChIKeyMGXNTJBKXHUJIE-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.49
Rot. Bonds4

About 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline

2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (PubChem CID 64772172) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
PubChem CID64772172
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
SMILESCC(C)n1ccc(CNc2cc(F)cc(F)c2F)n1
InChIInChI=1S/C13H14F3N3/c1-8(2)19-4-3-10(18-19)7-17-12-6-9(14)5-11(15)13(12)16/h3-6,8,17H,7H2,1-2H3
InChIKeyMGXNTJBKXHUJIE-UHFFFAOYSA-N
XLogP3.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline 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-[(1-butan-2-ylpyrazol-3-yl)methyl]-2,3,5-trifluoroaniline
CID 64801085
2,3,5-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]aniline
CID 82866486
2-bromo-5-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103750616
1-(2,4-difluorophenyl)-N-[(1-propan-2-ylpyrazol-3-yl)methyl]methanamine
CID 64687357
2-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64770909
4-fluoro-3-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 114839543
2,3-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773599
2-bromo-6-fluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 103741861
2-methoxy-5-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64771081
4-methyl-3-[(1-propan-2-ylpyrazol-3-yl)methylamino]benzonitrile
CID 64772889
2,3,5-trifluoro-N-(2-methylpropyl)aniline
CID 62811497
4-propan-2-yl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 64773415

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline (CID 64772172) is 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is CC(C)n1ccc(CNc2cc(F)cc(F)c2F)n1.
What is the InChIKey of 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
The InChIKey is MGXNTJBKXHUJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c1-8(2)19-4-3-10(18-19)7-17-12-6-9(14)5-11(15)13(12)16/h3-6,8,17H,7H2,1-2H3.
What are the key properties of 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline?
2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline has a molecular weight of 269.27 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline is sourced from PubChem (CID 64772172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).