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

C21H18F18O2 — CID 87975033

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-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)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C21H18F18O2/c1-8(15(24,25)26)12(40)41-13(2,11-6-9-3-4-10(11)5-9)7-14(22,23)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)39/h9-11H,1,3-7H2,2H3
InChIKeyOPDBLLAGHZLQGP-UHFFFAOYSA-N
MW644.34 g/mol
LogP8.61
Rot. Bonds10

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

[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87975033) has the molecular formula C21H18F18O2 and a molecular weight of 644.34 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87975033
Molecular FormulaC21H18F18O2
Molecular Weight644.34 g/mol
Exact Mass644.10
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-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)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C21H18F18O2/c1-8(15(24,25)26)12(40)41-13(2,11-6-9-3-4-10(11)5-9)7-14(22,23)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)39/h9-11H,1,3-7H2,2H3
InChIKeyOPDBLLAGHZLQGP-UHFFFAOYSA-N
XLogP8.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.34
LogP ≤ 58.61
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)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate 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 [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 87975033) is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-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)F)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is OPDBLLAGHZLQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F18O2/c1-8(15(24,25)26)12(40)41-13(2,11-6-9-3-4-10(11)5-9)7-14(22,23)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)21(37,38)39/h9-11H,1,3-7H2,2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 644.34 g/mol, XLogP of 8.61, 10 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)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87975033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).