1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole

C14H16ClF2N3O — CID 58044377

IUPAC1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole
SMILESCC(C)(C)C(F)(F)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H16ClF2N3O/c1-13(2,3)14(16,17)21-9-11-8-20(19-18-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3
InChIKeyASLVWDXDGRNZQY-UHFFFAOYSA-N
MW315.75 g/mol
LogP4.08
Rot. Bonds4

About 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole

1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole (PubChem CID 58044377) has the molecular formula C14H16ClF2N3O and a molecular weight of 315.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole
PubChem CID58044377
Molecular FormulaC14H16ClF2N3O
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole
SMILESCC(C)(C)C(F)(F)OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C14H16ClF2N3O/c1-13(2,3)14(16,17)21-9-11-8-20(19-18-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3
InChIKeyASLVWDXDGRNZQY-UHFFFAOYSA-N
XLogP4.08
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole?
The IUPAC name of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole (CID 58044377) is 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole?
The canonical SMILES for 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole is CC(C)(C)C(F)(F)OCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole?
The InChIKey is ASLVWDXDGRNZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF2N3O/c1-13(2,3)14(16,17)21-9-11-8-20(19-18-11)12-6-4-10(15)5-7-12/h4-8H,9H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole?
1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole has a molecular weight of 315.75 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[(1,1-difluoro-2,2-dimethylpropoxy)methyl]triazole is sourced from PubChem (CID 58044377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).