3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol

C13H15F2N3O — CID 139019704

IUPAC3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cc1cn(-c2cccc(F)c2F)nn1
InChIInChI=1S/C13H15F2N3O/c1-13(2,8-19)6-9-7-18(17-16-9)11-5-3-4-10(14)12(11)15/h3-5,7,19H,6,8H2,1-2H3
InChIKeyRKXZZXDAELFMFS-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.11
Rot. Bonds4

About 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol

3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol (PubChem CID 139019704) has the molecular formula C13H15F2N3O and a molecular weight of 267.28 g/mol. Its IUPAC name is 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol
PubChem CID139019704
Molecular FormulaC13H15F2N3O
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)Cc1cn(-c2cccc(F)c2F)nn1
InChIInChI=1S/C13H15F2N3O/c1-13(2,8-19)6-9-7-18(17-16-9)11-5-3-4-10(14)12(11)15/h3-5,7,19H,6,8H2,1-2H3
InChIKeyRKXZZXDAELFMFS-UHFFFAOYSA-N
XLogP2.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol (CID 139019704) is 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol is CC(C)(CO)Cc1cn(-c2cccc(F)c2F)nn1.
What is the InChIKey of 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is RKXZZXDAELFMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3O/c1-13(2,8-19)6-9-7-18(17-16-9)11-5-3-4-10(14)12(11)15/h3-5,7,19H,6,8H2,1-2H3.
What are the key properties of 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol?
3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 267.28 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-difluorophenyl)triazol-4-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 139019704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).