2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate

C18H29F2N3O2 — CID 167100630

IUPAC2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate
SMILESCCCC(C)(C)OC(=O)CC1CCCCc2c(nnn2CC)C1(F)F
InChIInChI=1S/C18H29F2N3O2/c1-5-11-17(3,4)25-15(24)12-13-9-7-8-10-14-16(18(13,19)20)21-22-23(14)6-2/h13H,5-12H2,1-4H3
InChIKeyIGDBHYMYPXROEA-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.24
Rot. Bonds6

About 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate

2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate (PubChem CID 167100630) has the molecular formula C18H29F2N3O2 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate.

Molecular Properties

Compound Name2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate
PubChem CID167100630
Molecular FormulaC18H29F2N3O2
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate
SMILESCCCC(C)(C)OC(=O)CC1CCCCc2c(nnn2CC)C1(F)F
InChIInChI=1S/C18H29F2N3O2/c1-5-11-17(3,4)25-15(24)12-13-9-7-8-10-14-16(18(13,19)20)21-22-23(14)6-2/h13H,5-12H2,1-4H3
InChIKeyIGDBHYMYPXROEA-UHFFFAOYSA-N
XLogP4.24
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate 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 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate?
The IUPAC name of 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate (CID 167100630) is 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate.
What is the SMILES notation for 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate?
The canonical SMILES for 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate is CCCC(C)(C)OC(=O)CC1CCCCc2c(nnn2CC)C1(F)F.
What is the InChIKey of 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate?
The InChIKey is IGDBHYMYPXROEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F2N3O2/c1-5-11-17(3,4)25-15(24)12-13-9-7-8-10-14-16(18(13,19)20)21-22-23(14)6-2/h13H,5-12H2,1-4H3.
What are the key properties of 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate?
2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate has a molecular weight of 357.45 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentan-2-yl 2-(1-ethyl-4,4-difluoro-6,7,8,9-tetrahydro-5H-cycloocta[d]triazol-5-yl)acetate is sourced from PubChem (CID 167100630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).