1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol

C12H14F3N3O — CID 129180470

IUPAC1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cc2nnn(CC(C)(C)O)c2c(C(F)F)c1F
InChIInChI=1S/C12H14F3N3O/c1-6-4-7-10(8(9(6)13)11(14)15)18(17-16-7)5-12(2,3)19/h4,11,19H,5H2,1-3H3
InChIKeyGWZUAMMIXYEMKF-UHFFFAOYSA-N
MW273.26 g/mol
LogP2.59
Rot. Bonds3

About 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol

1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol (PubChem CID 129180470) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol
PubChem CID129180470
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cc2nnn(CC(C)(C)O)c2c(C(F)F)c1F
InChIInChI=1S/C12H14F3N3O/c1-6-4-7-10(8(9(6)13)11(14)15)18(17-16-7)5-12(2,3)19/h4,11,19H,5H2,1-3H3
InChIKeyGWZUAMMIXYEMKF-UHFFFAOYSA-N
XLogP2.59
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol (CID 129180470) is 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol is Cc1cc2nnn(CC(C)(C)O)c2c(C(F)F)c1F.
What is the InChIKey of 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is GWZUAMMIXYEMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-6-4-7-10(8(9(6)13)11(14)15)18(17-16-7)5-12(2,3)19/h4,11,19H,5H2,1-3H3.
What are the key properties of 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol?
1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 273.26 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(difluoromethyl)-6-fluoro-5-methylbenzotriazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 129180470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).