3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

C14H16F3N3 — CID 23069971

IUPAC3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCC(C)(C)c1cc(C(F)(F)F)nn1-c1cccc(N)c1
InChIInChI=1S/C14H16F3N3/c1-13(2,3)12-8-11(14(15,16)17)19-20(12)10-6-4-5-9(18)7-10/h4-8H,18H2,1-3H3
InChIKeyPLIMDUWBIBMQKN-UHFFFAOYSA-N
MW283.30 g/mol
LogP3.77
Rot. Bonds1

About 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline

3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 23069971) has the molecular formula C14H16F3N3 and a molecular weight of 283.30 g/mol. Its IUPAC name is 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID23069971
Molecular FormulaC14H16F3N3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Name3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCC(C)(C)c1cc(C(F)(F)F)nn1-c1cccc(N)c1
InChIInChI=1S/C14H16F3N3/c1-13(2,3)12-8-11(14(15,16)17)19-20(12)10-6-4-5-9(18)7-10/h4-8H,18H2,1-3H3
InChIKeyPLIMDUWBIBMQKN-UHFFFAOYSA-N
XLogP3.77
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 53.77
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 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 23069971) is 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is CC(C)(C)c1cc(C(F)(F)F)nn1-c1cccc(N)c1.
What is the InChIKey of 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is PLIMDUWBIBMQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3/c1-13(2,3)12-8-11(14(15,16)17)19-20(12)10-6-4-5-9(18)7-10/h4-8H,18H2,1-3H3.
What are the key properties of 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 283.30 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-tert-butyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 23069971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).