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

C11H7F6N3 — CID 2740668

IUPAC4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
InChIKeyXOXBUERZFCPKDR-UHFFFAOYSA-N
MW295.19 g/mol
LogP3.49
Rot. Bonds1

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

4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 2740668) has the molecular formula C11H7F6N3 and a molecular weight of 295.19 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID2740668
Molecular FormulaC11H7F6N3
Molecular Weight295.19 g/mol
Exact Mass295.05
IUPAC Name4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline
SMILESNc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1
InChIInChI=1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2
InChIKeyXOXBUERZFCPKDR-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': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline (CID 2740668) is 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline is Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is XOXBUERZFCPKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6N3/c12-10(13,14)8-5-9(11(15,16)17)20(19-8)7-3-1-6(18)2-4-7/h1-5H,18H2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline?
4-[3,5-bis(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 4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 2740668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).