2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline

C10H8ClF3N4 — CID 82568713

IUPAC2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(CC(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C10H8ClF3N4/c11-6-2-1-5(3-7(6)15)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2,(H,16,17,18)
InChIKeyLBKJONFNXPFCPT-UHFFFAOYSA-N
MW276.65 g/mol
LogP2.81
Rot. Bonds2

About 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline

2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568713) has the molecular formula C10H8ClF3N4 and a molecular weight of 276.65 g/mol. Its IUPAC name is 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568713
Molecular FormulaC10H8ClF3N4
Molecular Weight276.65 g/mol
Exact Mass276.04
IUPAC Name2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(CC(F)(F)F)n2)ccc1Cl
InChIInChI=1S/C10H8ClF3N4/c11-6-2-1-5(3-7(6)15)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2,(H,16,17,18)
InChIKeyLBKJONFNXPFCPT-UHFFFAOYSA-N
XLogP2.81
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
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 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline (CID 82568713) is 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline is Nc1cc(-c2n[nH]c(CC(F)(F)F)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is LBKJONFNXPFCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF3N4/c11-6-2-1-5(3-7(6)15)9-16-8(17-18-9)4-10(12,13)14/h1-3H,4,15H2,(H,16,17,18).
What are the key properties of 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 276.65 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).