[2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

C13H14F6O2 — CID 87940603

IUPAC[2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC(F)(F)F)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H14F6O2/c1-7(13(17,18)19)10(20)21-11(6-12(14,15)16)5-8-2-3-9(11)4-8/h8-9H,1-6H2
InChIKeyYCCXHXQGGIFNJK-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.16
Rot. Bonds3

About [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate

[2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87940603) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87940603
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name[2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC1(CC(F)(F)F)CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C13H14F6O2/c1-7(13(17,18)19)10(20)21-11(6-12(14,15)16)5-8-2-3-9(11)4-8/h8-9H,1-6H2
InChIKeyYCCXHXQGGIFNJK-UHFFFAOYSA-N
XLogP4.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate with MolForge

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Related Compounds

(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(trifluoromethyl)prop-2-enoate
CID 20762810
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-methylprop-2-enoate
CID 22088759
[2,3,3,4,5,5,6,6-Octafluoro-1,7,7-tris(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 22182905
(2-Ethyl-1-bicyclo[2.2.1]heptanyl) 2,3,3-trifluoroprop-2-enoate
CID 22721490
2-(Trifluoromethyl)acrylic acid 5-[2-hydroxy-2-(trifluoromethyl)-3,3,3-trifluoropropyl]norbornane-2-yl ester
CID 23597960
[5-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate
CID 57793506
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57793515
(2,3,3,4,4,5-Hexafluoro-7-tricyclo[4.2.1.02,5]nonanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57793541
(2,3,3,4,4,5,5,6,6,7-Decafluoro-9-tricyclo[6.2.1.02,7]undecanyl) 2-fluoroprop-2-enoate
CID 57793576
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-fluoroprop-2-enoate
CID 57793582
(2,3,3,4,4,5-Hexafluoro-7-tricyclo[4.2.1.02,5]nonanyl) 2-fluoroprop-2-enoate
CID 57793589
(2,3,3,4,4,5,5,6-Octafluoro-8-tricyclo[5.2.1.02,6]decanyl) 2-(trifluoromethyl)prop-2-enoate
CID 57793599

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate (CID 87940603) is [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC1(CC(F)(F)F)CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is YCCXHXQGGIFNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c1-7(13(17,18)19)10(20)21-11(6-12(14,15)16)5-8-2-3-9(11)4-8/h8-9H,1-6H2.
What are the key properties of [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 316.24 g/mol, XLogP of 4.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethyl)-2-bicyclo[2.2.1]heptanyl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87940603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).