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

C20H29F3O2 — CID 20743950

IUPACtert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC(C)(C)C)(C(F)(F)F)C3
InChIInChI=1S/C20H29F3O2/c1-9-10(2)13-7-12(9)15-11-6-14(16(13)15)19(8-11,20(21,22)23)17(24)25-18(3,4)5/h9-16H,6-8H2,1-5H3
InChIKeyJQSRIZJOGGIQOX-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.07
Rot. Bonds1

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

tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20743950) has the molecular formula C20H29F3O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20743950
Molecular FormulaC20H29F3O2
Molecular Weight358.44 g/mol
Exact Mass358.21
IUPAC Nametert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC(C)(C)C)(C(F)(F)F)C3
InChIInChI=1S/C20H29F3O2/c1-9-10(2)13-7-12(9)15-11-6-14(16(13)15)19(8-11,20(21,22)23)17(24)25-18(3,4)5/h9-16H,6-8H2,1-5H3
InChIKeyJQSRIZJOGGIQOX-UHFFFAOYSA-N
XLogP5.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20743950) is tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C21)C(C(=O)OC(C)(C)C)(C(F)(F)F)C3.
What is the InChIKey of tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is JQSRIZJOGGIQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3O2/c1-9-10(2)13-7-12(9)15-11-6-14(16(13)15)19(8-11,20(21,22)23)17(24)25-18(3,4)5/h9-16H,6-8H2,1-5H3.
What are the key properties of tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 358.44 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 tert-butyl 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20743950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).