methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C17H23F3O2 — CID 58823627

IUPACmethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C17H23F3O2/c1-7-8(2)11-5-10(7)13-9-4-12(14(11)13)16(6-9,15(21)22-3)17(18,19)20/h7-14H,4-6H2,1-3H3
InChIKeyOIYIXAVGBQVZEK-UHFFFAOYSA-N
MW316.36 g/mol
LogP3.90
Rot. Bonds1

About methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58823627) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Namemethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58823627
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Namemethyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21
InChIInChI=1S/C17H23F3O2/c1-7-8(2)11-5-10(7)13-9-4-12(14(11)13)16(6-9,15(21)22-3)17(18,19)20/h7-14H,4-6H2,1-3H3
InChIKeyOIYIXAVGBQVZEK-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate 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 methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58823627) is methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is COC(=O)C1(C(F)(F)F)CC2CC1C1C3CC(C(C)C3C)C21.
What is the InChIKey of methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is OIYIXAVGBQVZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-7-8(2)11-5-10(7)13-9-4-12(14(11)13)16(6-9,15(21)22-3)17(18,19)20/h7-14H,4-6H2,1-3H3.
What are the key properties of methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 316.36 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58823627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).