4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline

C13H14F3N3 — CID 115513892

IUPAC4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CCCC(F)(F)F)c2)cc1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)6-1-7-19-9-11(8-18-19)10-2-4-12(17)5-3-10/h2-5,8-9H,1,6-7,17H2
InChIKeyKSGWNPSUMKBQLA-UHFFFAOYSA-N
MW269.27 g/mol
LogP3.47
Rot. Bonds4

About 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline

4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline (PubChem CID 115513892) has the molecular formula C13H14F3N3 and a molecular weight of 269.27 g/mol. Its IUPAC name is 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline
PubChem CID115513892
Molecular FormulaC13H14F3N3
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CCCC(F)(F)F)c2)cc1
InChIInChI=1S/C13H14F3N3/c14-13(15,16)6-1-7-19-9-11(8-18-19)10-2-4-12(17)5-3-10/h2-5,8-9H,1,6-7,17H2
InChIKeyKSGWNPSUMKBQLA-UHFFFAOYSA-N
XLogP3.47
TPSA43.84 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 ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline 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 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline (CID 115513892) is 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(CCCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline?
The InChIKey is KSGWNPSUMKBQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3/c14-13(15,16)6-1-7-19-9-11(8-18-19)10-2-4-12(17)5-3-10/h2-5,8-9H,1,6-7,17H2.
What are the key properties of 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline?
4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline has a molecular weight of 269.27 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4,4,4-trifluorobutyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 115513892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).