[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

C15H16F8O3 — CID 89354022

IUPAC[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F8O3/c1-7(14(18,19)20)11(24)26-13(12(16)17,15(21,22)23)25-6-10-5-8-2-3-9(10)4-8/h8-10,12H,1-6H2
InChIKeyMPPBOHLQMGXUQS-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.62
Rot. Bonds6

About [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (PubChem CID 89354022) has the molecular formula C15H16F8O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
PubChem CID89354022
Molecular FormulaC15H16F8O3
Molecular Weight396.27 g/mol
Exact Mass396.10
IUPAC Name[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H16F8O3/c1-7(14(18,19)20)11(24)26-13(12(16)17,15(21,22)23)25-6-10-5-8-2-3-9(10)4-8/h8-10,12H,1-6H2
InChIKeyMPPBOHLQMGXUQS-UHFFFAOYSA-N
XLogP4.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-fluoroprop-2-enoate
CID 89354019
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-methylprop-2-enoate
CID 89354021
2-bicyclo[2.2.1]heptanyl 2-(trifluoromethyl)prop-2-enoate
CID 20768646
[2-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluorobutan-2-yl] 2-(trifluoromethyl)prop-2-enoate
CID 87940851
[1,1,1,3,3-pentafluoro-2-[(2-methylidenecyclohexyl)methoxy]propan-2-yl] 2-methylprop-2-enoate
CID 89353996
1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 103311521
[(2R)-1-amino-1-oxopropan-2-yl] 2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetate
CID 22525444
2-(2-bicyclo[2.2.1]heptanylmethyl)-1,1,1,3,3-pentafluoropropan-2-ol;methyl 2,2-dimethylbutanoate
CID 91160976
2,3-bis(2-bicyclo[2.2.1]heptanylmethyl)butanedioic acid
CID 151505965
3-(2-bicyclo[2.2.1]heptanyl)-2-fluoropropan-1-amine
CID 112562649
2-adamantyl 2-(trifluoromethyl)prop-2-enoate
CID 10214718
[4-[2-(trifluoromethyl)prop-2-enoyloxymethyl]cyclohexyl]methyl 2-(trifluoromethyl)prop-2-enoate
CID 137393853

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate (CID 89354022) is [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC(OCC1CC2CCC1C2)(C(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is MPPBOHLQMGXUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F8O3/c1-7(14(18,19)20)11(24)26-13(12(16)17,15(21,22)23)25-6-10-5-8-2-3-9(10)4-8/h8-10,12H,1-6H2.
What are the key properties of [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate?
[2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 396.27 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bicyclo[2.2.1]heptanylmethoxy)-1,1,1,3,3-pentafluoropropan-2-yl] 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 89354022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).