1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol

C12H16FN3O — CID 129180563

IUPAC1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol
SMILESCc1cc2nnn(CC(C)(C)O)c2c(C)c1F
InChIInChI=1S/C12H16FN3O/c1-7-5-9-11(8(2)10(7)13)16(15-14-9)6-12(3,4)17/h5,17H,6H2,1-4H3
InChIKeyRXKYSCCHPIKXCF-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.96
Rot. Bonds2

About 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol

1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol (PubChem CID 129180563) has the molecular formula C12H16FN3O and a molecular weight of 237.28 g/mol. Its IUPAC name is 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol
PubChem CID129180563
Molecular FormulaC12H16FN3O
Molecular Weight237.28 g/mol
Exact Mass237.13
IUPAC Name1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol
SMILESCc1cc2nnn(CC(C)(C)O)c2c(C)c1F
InChIInChI=1S/C12H16FN3O/c1-7-5-9-11(8(2)10(7)13)16(15-14-9)6-12(3,4)17/h5,17H,6H2,1-4H3
InChIKeyRXKYSCCHPIKXCF-UHFFFAOYSA-N
XLogP1.96
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol?
The IUPAC name of 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol (CID 129180563) is 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol?
The canonical SMILES for 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol is Cc1cc2nnn(CC(C)(C)O)c2c(C)c1F.
What is the InChIKey of 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol?
The InChIKey is RXKYSCCHPIKXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O/c1-7-5-9-11(8(2)10(7)13)16(15-14-9)6-12(3,4)17/h5,17H,6H2,1-4H3.
What are the key properties of 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol?
1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol has a molecular weight of 237.28 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-fluoro-5,7-dimethylbenzotriazol-1-yl)-2-methylpropan-2-ol is sourced from PubChem (CID 129180563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).