4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline

C12H12F3N3 — CID 64554836

IUPAC4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CCC(F)(F)F)c2)cc1
InChIInChI=1S/C12H12F3N3/c13-12(14,15)5-6-18-8-10(7-17-18)9-1-3-11(16)4-2-9/h1-4,7-8H,5-6,16H2
InChIKeyRFBNUBZLTNNKPZ-UHFFFAOYSA-N
MW255.24 g/mol
LogP3.08
Rot. Bonds3

About 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline

4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline (PubChem CID 64554836) has the molecular formula C12H12F3N3 and a molecular weight of 255.24 g/mol. Its IUPAC name is 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline.

Molecular Properties

Compound Name4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline
PubChem CID64554836
Molecular FormulaC12H12F3N3
Molecular Weight255.24 g/mol
Exact Mass255.10
IUPAC Name4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline
SMILESNc1ccc(-c2cnn(CCC(F)(F)F)c2)cc1
InChIInChI=1S/C12H12F3N3/c13-12(14,15)5-6-18-8-10(7-17-18)9-1-3-11(16)4-2-9/h1-4,7-8H,5-6,16H2
InChIKeyRFBNUBZLTNNKPZ-UHFFFAOYSA-N
XLogP3.08
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline?
The IUPAC name of 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline (CID 64554836) is 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline.
What is the SMILES notation for 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline?
The canonical SMILES for 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline is Nc1ccc(-c2cnn(CCC(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline?
The InChIKey is RFBNUBZLTNNKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3/c13-12(14,15)5-6-18-8-10(7-17-18)9-1-3-11(16)4-2-9/h1-4,7-8H,5-6,16H2.
What are the key properties of 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline?
4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline has a molecular weight of 255.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,3,3-trifluoropropyl)pyrazol-4-yl]aniline is sourced from PubChem (CID 64554836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).