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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Related Compounds

3-[5-(2-bromoethoxy)-7-(trifluoromethyl)benzimidazol-1-yl]-1-methylcyclobutan-1-ol
CID 169030957
1-(3-hydroxy-3-methylcyclobutyl)-6-(2-methylsulfanylethoxy)-8-(trifluoromethyl)quinoxalin-2-one
CID 170121616
1-bromo-4-(3-methylbutoxy)-2-(trifluoromethyl)benzene
CID 157010587
(2S,4S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
CID 177303969
[5-chloro-1'-[2-[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxyethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxidanium
CID 176678092
4-[6-(difluoromethyl)-3-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)indazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304423
1-methyl-3-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazol-1-yl]cyclobutan-1-ol
CID 169030948
(2S,4S,6S)-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)-1,3-oxazol-2-yl]piperidin-4-ol
CID 177304512
4-(4-methylpentoxy)-2-(trifluoromethyl)aniline
CID 28995037
4-[6-(difluoromethyl)-2-pyridinyl]-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-ol
CID 177304149
4-[(2S,4S,6S)-4-hydroxy-2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methylpiperidin-4-yl]benzonitrile
CID 177304373
(7Z)-4-(3-hydroxy-3-methylcyclobutyl)-11-(3-methylbutoxy)-13-azatricyclo[7.4.0.03,5]trideca-1(9),7,10,12-tetraen-6-one
CID 170052168

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).