2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C19H29F3O2 — CID 90755565

IUPAC2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)C.COC(=O)C1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H19F3O2.C4H10/c1-20-13(19)14(15(16,17)18)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12;1-4(2)3/h7-12H,2-6H2,1H3;4H,1-3H3
InChIKeyBCKIPKNPSJONSD-UHFFFAOYSA-N
MW346.43 g/mol
LogP5.07
Rot. Bonds1

About 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 90755565) has the molecular formula C19H29F3O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID90755565
Molecular FormulaC19H29F3O2
Molecular Weight346.43 g/mol
Exact Mass346.21
IUPAC Name2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(C)C.COC(=O)C1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H19F3O2.C4H10/c1-20-13(19)14(15(16,17)18)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12;1-4(2)3/h7-12H,2-6H2,1H3;4H,1-3H3
InChIKeyBCKIPKNPSJONSD-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.43
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylpropane;methyl 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 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 90755565) is 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(C)C.COC(=O)C1(C(F)(F)F)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is BCKIPKNPSJONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2.C4H10/c1-20-13(19)14(15(16,17)18)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12;1-4(2)3/h7-12H,2-6H2,1H3;4H,1-3H3.
What are the key properties of 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 346.43 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropane;methyl 4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 90755565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).