tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C19H27F3O2 — CID 58699666

IUPACtert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C2CC(C3C4CCC(C4)C23)C1(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-9-12-8-13(15-11-6-5-10(7-11)14(12)15)18(9,19(20,21)22)16(23)24-17(2,3)4/h9-15H,5-8H2,1-4H3
InChIKeyNBAHEOKBQXJDEE-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.82
Rot. Bonds1

About tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 58699666) has the molecular formula C19H27F3O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID58699666
Molecular FormulaC19H27F3O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC Nametert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C2CC(C3C4CCC(C4)C23)C1(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H27F3O2/c1-9-12-8-13(15-11-6-5-10(7-11)14(12)15)18(9,19(20,21)22)16(23)24-17(2,3)4/h9-15H,5-8H2,1-4H3
InChIKeyNBAHEOKBQXJDEE-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.82
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 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 58699666) is tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C2CC(C3C4CCC(C4)C23)C1(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is NBAHEOKBQXJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O2/c1-9-12-8-13(15-11-6-5-10(7-11)14(12)15)18(9,19(20,21)22)16(23)24-17(2,3)4/h9-15H,5-8H2,1-4H3.
What are the key properties of tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-methyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 58699666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).