[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C15H18F6O2 — CID 87940851

IUPAC[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C15H18F6O2/c1-8(15(19,20)21)12(22)23-13(2,7-14(16,17)18)11-6-9-3-4-10(11)5-9/h9-11H,1,3-7H2,2H3
InChIKeyTTYXJWLIMHXFGT-UHFFFAOYSA-N
MW344.30 g/mol
LogP4.80
Rot. Bonds4

About [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 87940851) has the molecular formula C15H18F6O2 and a molecular weight of 344.30 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID87940851
Molecular FormulaC15H18F6O2
Molecular Weight344.30 g/mol
Exact Mass344.12
IUPAC Name[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(C)(CC(F)(F)F)C1CC2CCC1C2)C(F)(F)F
InChIInChI=1S/C15H18F6O2/c1-8(15(19,20)21)12(22)23-13(2,7-14(16,17)18)11-6-9-3-4-10(11)5-9/h9-11H,1,3-7H2,2H3
InChIKeyTTYXJWLIMHXFGT-UHFFFAOYSA-N
XLogP4.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.30
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
2-(2-bicyclo[2.2.1]heptanyl)butan-2-yl 2-methylpropanoate
CID 59491988
[3-(1-adamantyl)-1,1,1,5,5,5-hexafluoropentan-3-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940504
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 89354022
[2-(2-bicyclo[2.2.1]heptanyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 21063667
2-(1,1-difluoroethyl)bicyclo[2.2.1]heptane
CID 68641749
[3-[2-(2-bicyclo[2.2.1]heptanyl)propan-2-yloxy]-2,3-dioxopropyl] 2-methylprop-2-enoate
CID 118503786
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoro-2-methylprop-2-ene-1-sulfonic acid
CID 123809858
2-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoropropan-2-ol
CID 58958840
2-(2-bicyclo[2.2.1]heptanyl)-2-methoxypropan-1-amine
CID 130609836
1-(2-bicyclo[2.2.1]heptanyl)-1-fluoroethanesulfonic acid
CID 123733478
2-(1,1,1-trifluoro-2-methylpropan-2-yl)bicyclo[2.2.1]heptane
CID 118360310

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 87940851) is [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(C)(CC(F)(F)F)C1CC2CCC1C2)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is TTYXJWLIMHXFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F6O2/c1-8(15(19,20)21)12(22)23-13(2,7-14(16,17)18)11-6-9-3-4-10(11)5-9/h9-11H,1,3-7H2,2H3.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 344.30 g/mol, XLogP of 4.80, 4 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)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 87940851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).