1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C18H22F6O2 — CID 20771669

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C18H22F6O2/c1-6-7(2)10-5-9(6)13-8-3-11(14(10)13)12(4-8)15(25)26-16(17(19,20)21)18(22,23)24/h6-14,16H,3-5H2,1-2H3
InChIKeyZOCUDYQNCBNBCW-UHFFFAOYSA-N
MW384.36 g/mol
LogP4.83
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 20771669) has the molecular formula C18H22F6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID20771669
Molecular FormulaC18H22F6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C3)C21
InChIInChI=1S/C18H22F6O2/c1-6-7(2)10-5-9(6)13-8-3-11(14(10)13)12(4-8)15(25)26-16(17(19,20)21)18(22,23)24/h6-14,16H,3-5H2,1-2H3
InChIKeyZOCUDYQNCBNBCW-UHFFFAOYSA-N
XLogP4.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 54.83
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 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 20771669) is 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C3)C21.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is ZOCUDYQNCBNBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6O2/c1-6-7(2)10-5-9(6)13-8-3-11(14(10)13)12(4-8)15(25)26-16(17(19,20)21)18(22,23)24/h6-14,16H,3-5H2,1-2H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 384.36 g/mol, XLogP of 4.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 20771669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).