[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C23H24F14O2 — CID 91272553

IUPAC[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C3
InChIInChI=1S/C23H24F14O2/c1-8-9(2)12-6-11(8)14-10-5-13(15(12)14)17(7-10,21(29,30)31)16(38)39-4-3-18(24,25)20(27,28)19(26,22(32,33)34)23(35,36)37/h8-15H,3-7H2,1-2H3
InChIKeyFRXKVNCMIYCPTJ-UHFFFAOYSA-N
MW598.42 g/mol
LogP7.77
Rot. Bonds6

About [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 91272553) has the molecular formula C23H24F14O2 and a molecular weight of 598.42 g/mol. Its IUPAC name is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID91272553
Molecular FormulaC23H24F14O2
Molecular Weight598.42 g/mol
Exact Mass598.16
IUPAC Name[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC1C(C)C2CC1C1C3CC(C21)C(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C3
InChIInChI=1S/C23H24F14O2/c1-8-9(2)12-6-11(8)14-10-5-13(15(12)14)17(7-10,21(29,30)31)16(38)39-4-3-18(24,25)20(27,28)19(26,22(32,33)34)23(35,36)37/h8-15H,3-7H2,1-2H3
InChIKeyFRXKVNCMIYCPTJ-UHFFFAOYSA-N
XLogP7.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.42
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 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 [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 91272553) is [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC1C(C)C2CC1C1C3CC(C21)C(C(=O)OCCC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C3.
What is the InChIKey of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is FRXKVNCMIYCPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F14O2/c1-8-9(2)12-6-11(8)14-10-5-13(15(12)14)17(7-10,21(29,30)31)16(38)39-4-3-18(24,25)20(27,28)19(26,22(32,33)34)23(35,36)37/h8-15H,3-7H2,1-2H3.
What are the key properties of [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
[3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 598.42 g/mol, XLogP of 7.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,5,6,6,6-octafluoro-5-(trifluoromethyl)hexyl] 9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 91272553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).