4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole

C11H11F2N3 — CID 163659099

IUPAC4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2)c(C(C)(F)F)c1
InChIInChI=1S/C11H11F2N3/c1-8-3-4-10(16-6-14-15-7-16)9(5-8)11(2,12)13/h3-7H,1-2H3
InChIKeyISVHZFVBIBPRII-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.69
Rot. Bonds2

About 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole

4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole (PubChem CID 163659099) has the molecular formula C11H11F2N3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole
PubChem CID163659099
Molecular FormulaC11H11F2N3
Molecular Weight223.23 g/mol
Exact Mass223.09
IUPAC Name4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole
SMILESCc1ccc(-n2cnnc2)c(C(C)(F)F)c1
InChIInChI=1S/C11H11F2N3/c1-8-3-4-10(16-6-14-15-7-16)9(5-8)11(2,12)13/h3-7H,1-2H3
InChIKeyISVHZFVBIBPRII-UHFFFAOYSA-N
XLogP2.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole?
The IUPAC name of 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole (CID 163659099) is 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole.
What is the SMILES notation for 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole?
The canonical SMILES for 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole is Cc1ccc(-n2cnnc2)c(C(C)(F)F)c1.
What is the InChIKey of 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole?
The InChIKey is ISVHZFVBIBPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N3/c1-8-3-4-10(16-6-14-15-7-16)9(5-8)11(2,12)13/h3-7H,1-2H3.
What are the key properties of 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole?
4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole has a molecular weight of 223.23 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,1-difluoroethyl)-4-methylphenyl]-1,2,4-triazole is sourced from PubChem (CID 163659099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).