1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol

C17H22F3N3O2 — CID 169030897

IUPAC1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol
SMILESCC(C)CCOc1cc(C(F)(F)F)c2c(c1)nnn2C1CC(C)(O)C1
InChIInChI=1S/C17H22F3N3O2/c1-10(2)4-5-25-12-6-13(17(18,19)20)15-14(7-12)21-22-23(15)11-8-16(3,24)9-11/h6-7,10-11,24H,4-5,8-9H2,1-3H3
InChIKeyRBCTYDDBAPYDFL-UHFFFAOYSA-N
MW357.38 g/mol
LogP3.96
Rot. Bonds5

About 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol

1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol (PubChem CID 169030897) has the molecular formula C17H22F3N3O2 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol
PubChem CID169030897
Molecular FormulaC17H22F3N3O2
Molecular Weight357.38 g/mol
Exact Mass357.17
IUPAC Name1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol
SMILESCC(C)CCOc1cc(C(F)(F)F)c2c(c1)nnn2C1CC(C)(O)C1
InChIInChI=1S/C17H22F3N3O2/c1-10(2)4-5-25-12-6-13(17(18,19)20)15-14(7-12)21-22-23(15)11-8-16(3,24)9-11/h6-7,10-11,24H,4-5,8-9H2,1-3H3
InChIKeyRBCTYDDBAPYDFL-UHFFFAOYSA-N
XLogP3.96
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol?
The IUPAC name of 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol (CID 169030897) is 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol?
The canonical SMILES for 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol is CC(C)CCOc1cc(C(F)(F)F)c2c(c1)nnn2C1CC(C)(O)C1.
What is the InChIKey of 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol?
The InChIKey is RBCTYDDBAPYDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O2/c1-10(2)4-5-25-12-6-13(17(18,19)20)15-14(7-12)21-22-23(15)11-8-16(3,24)9-11/h6-7,10-11,24H,4-5,8-9H2,1-3H3.
What are the key properties of 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol?
1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol has a molecular weight of 357.38 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[5-(3-methylbutoxy)-7-(trifluoromethyl)benzotriazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 169030897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).