4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole

C11H10F3N3O — CID 175294576

IUPAC4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole
SMILESCn1cc(Cc2ccc(F)c(OC(F)F)c2)nn1
InChIInChI=1S/C11H10F3N3O/c1-17-6-8(15-16-17)4-7-2-3-9(12)10(5-7)18-11(13)14/h2-3,5-6,11H,4H2,1H3
InChIKeyKJFFODUCKJMBPW-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.15
Rot. Bonds4

About 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole

4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole (PubChem CID 175294576) has the molecular formula C11H10F3N3O and a molecular weight of 257.21 g/mol. Its IUPAC name is 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole.

Molecular Properties

Compound Name4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole
PubChem CID175294576
Molecular FormulaC11H10F3N3O
Molecular Weight257.21 g/mol
Exact Mass257.08
IUPAC Name4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole
SMILESCn1cc(Cc2ccc(F)c(OC(F)F)c2)nn1
InChIInChI=1S/C11H10F3N3O/c1-17-6-8(15-16-17)4-7-2-3-9(12)10(5-7)18-11(13)14/h2-3,5-6,11H,4H2,1H3
InChIKeyKJFFODUCKJMBPW-UHFFFAOYSA-N
XLogP2.15
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole?
The IUPAC name of 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole (CID 175294576) is 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole.
What is the SMILES notation for 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole?
The canonical SMILES for 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole is Cn1cc(Cc2ccc(F)c(OC(F)F)c2)nn1.
What is the InChIKey of 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole?
The InChIKey is KJFFODUCKJMBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O/c1-17-6-8(15-16-17)4-7-2-3-9(12)10(5-7)18-11(13)14/h2-3,5-6,11H,4H2,1H3.
What are the key properties of 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole?
4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole has a molecular weight of 257.21 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(difluoromethoxy)-4-fluorophenyl]methyl]-1-methyltriazole is sourced from PubChem (CID 175294576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).