3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline

C12H9F6N3 — CID 171394091

IUPAC3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cnn(CC(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6N3/c13-11(14,15)6-21-5-8(4-20-21)7-1-9(12(16,17)18)3-10(19)2-7/h1-5H,6,19H2
InChIKeyNQDSFXPAXGFTEB-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.71
Rot. Bonds2

About 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline

3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline (PubChem CID 171394091) has the molecular formula C12H9F6N3 and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
PubChem CID171394091
Molecular FormulaC12H9F6N3
Molecular Weight309.21 g/mol
Exact Mass309.07
IUPAC Name3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline
SMILESNc1cc(-c2cnn(CC(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6N3/c13-11(14,15)6-21-5-8(4-20-21)7-1-9(12(16,17)18)3-10(19)2-7/h1-5H,6,19H2
InChIKeyNQDSFXPAXGFTEB-UHFFFAOYSA-N
XLogP3.71
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.71
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-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline (CID 171394091) is 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline is Nc1cc(-c2cnn(CC(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
The InChIKey is NQDSFXPAXGFTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6N3/c13-11(14,15)6-21-5-8(4-20-21)7-1-9(12(16,17)18)3-10(19)2-7/h1-5H,6,19H2.
What are the key properties of 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline?
3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline has a molecular weight of 309.21 g/mol, XLogP of 3.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 171394091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).