[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C19H18F14O2 — CID 87974881

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-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)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C19H18F14O2/c1-8(15(22,23)24)12(34)35-13(2,11-6-9-3-4-10(11)5-9)7-14(20,21)16(25,26)17(27,28)18(29,30)19(31,32)33/h9-11H,1,3-7H2,2H3
InChIKeyXYWYCGWBCVXZTC-UHFFFAOYSA-N
MW544.32 g/mol
LogP7.34
Rot. Bonds8

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

[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87974881) has the molecular formula C19H18F14O2 and a molecular weight of 544.32 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87974881
Molecular FormulaC19H18F14O2
Molecular Weight544.32 g/mol
Exact Mass544.11
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-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)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C19H18F14O2/c1-8(15(22,23)24)12(34)35-13(2,11-6-9-3-4-10(11)5-9)7-14(20,21)16(25,26)17(27,28)18(29,30)19(31,32)33/h9-11H,1,3-7H2,2H3
InChIKeyXYWYCGWBCVXZTC-UHFFFAOYSA-N
XLogP7.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.32
LogP ≤ 57.34
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)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-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)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 87974881) is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-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)F)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is XYWYCGWBCVXZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F14O2/c1-8(15(22,23)24)12(34)35-13(2,11-6-9-3-4-10(11)5-9)7-14(20,21)16(25,26)17(27,28)18(29,30)19(31,32)33/h9-11H,1,3-7H2,2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 544.32 g/mol, XLogP of 7.34, 8 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)-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87974881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).