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

C11H7F6N3 — CID 82995990

IUPAC3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1cc(-n2cc(C(F)(F)F)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7F6N3/c12-10(13,14)6-1-8(18)3-9(2-6)20-5-7(4-19-20)11(15,16)17/h1-5H,18H2
InChIKeyBXEKMANWHVUBST-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.49
Rot. Bonds1

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

3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 82995990) has the molecular formula C11H7F6N3 and a molecular weight of 295.19 g/mol. Its IUPAC name is 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID82995990
Molecular FormulaC11H7F6N3
Molecular Weight295.19 g/mol
Exact Mass295.05
IUPAC Name3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1cc(-n2cc(C(F)(F)F)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7F6N3/c12-10(13,14)6-1-8(18)3-9(2-6)20-5-7(4-19-20)11(15,16)17/h1-5H,18H2
InChIKeyBXEKMANWHVUBST-UHFFFAOYSA-N
XLogP3.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.19
LogP ≤ 53.49
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-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline (CID 82995990) is 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline is Nc1cc(-n2cc(C(F)(F)F)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is BXEKMANWHVUBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N3/c12-10(13,14)6-1-8(18)3-9(2-6)20-5-7(4-19-20)11(15,16)17/h1-5H,18H2.
What are the key properties of 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline?
3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 295.19 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethyl)-5-[4-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 82995990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).