[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C22H18F20O2 — CID 87940586

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C22H18F20O2/c1-8(15(25,26)27)12(43)44-13(2,11-6-9-3-4-10(11)5-9)7-14(23,24)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)42/h9-11H,1,3-7H2,2H3
InChIKeyINJLBISQNLCHOL-UHFFFAOYSA-N
MW694.34 g/mol
LogP9.24
Rot. Bonds11

About [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87940586) has the molecular formula C22H18F20O2 and a molecular weight of 694.34 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87940586
Molecular FormulaC22H18F20O2
Molecular Weight694.34 g/mol
Exact Mass694.10
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C22H18F20O2/c1-8(15(25,26)27)12(43)44-13(2,11-6-9-3-4-10(11)5-9)7-14(23,24)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)42/h9-11H,1,3-7H2,2H3
InChIKeyINJLBISQNLCHOL-UHFFFAOYSA-N
XLogP9.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.34
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 87940586) is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is INJLBISQNLCHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F20O2/c1-8(15(25,26)27)12(43)44-13(2,11-6-9-3-4-10(11)5-9)7-14(23,24)16(28,29)17(30,31)18(32,33)19(34,35)20(36,37)21(38,39)22(40,41)42/h9-11H,1,3-7H2,2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 694.34 g/mol, XLogP of 9.24, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87940586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).