2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate

C14H16F6O3 — CID 58823666

IUPAC2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
SMILESC=C(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C14H16F6O3/c1-7(6-22-12(13(15,16)17)14(18,19)20)11(21)23-10-5-8-2-3-9(10)4-8/h8-10,12H,1-6H2
InChIKeyBCYOMJQRVRBGIA-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.78
Rot. Bonds5

About 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate

2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate (PubChem CID 58823666) has the molecular formula C14H16F6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
PubChem CID58823666
Molecular FormulaC14H16F6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate
SMILESC=C(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CCC1C2
InChIInChI=1S/C14H16F6O3/c1-7(6-22-12(13(15,16)17)14(18,19)20)11(21)23-10-5-8-2-3-9(10)4-8/h8-10,12H,1-6H2
InChIKeyBCYOMJQRVRBGIA-UHFFFAOYSA-N
XLogP3.78
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-bicyclo[2.2.1]heptanyloxy)acetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58091845
acetonitrile;2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate
CID 157193732
2-(2-bicyclo[2.2.1]heptanyloxy)-1,1-difluoro-2-oxoethanesulfonic acid
CID 59660395
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-oxoethyl] 2-methylpropanoate
CID 118910595
2-bicyclo[2.2.1]heptanyl 2-methylprop-2-enoate;2-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]propan-2-ol
CID 143448441
2-(2-bicyclo[2.2.1]heptanyloxy)-3,3,3-trifluoropropane-1-sulfonic acid
CID 129061581
2-bicyclo[2.2.1]heptanyl 2-amino-2-methylpropanoate
CID 58139000
4-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 11859572
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]oxy]-4-oxobutanoate
CID 18389358
2-bicyclo[2.2.1]heptanyl 2,3,3,3-tetrafluoro-2-(trioxidanylsulfanyl)propanoate
CID 58881605
2-bicyclo[2.2.1]heptanyl adamantane-1-carboxylate
CID 150221469

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
The IUPAC name of 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate (CID 58823666) is 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate.
What is the SMILES notation for 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
The canonical SMILES for 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate is C=C(COC(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CCC1C2.
What is the InChIKey of 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
The InChIKey is BCYOMJQRVRBGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O3/c1-7(6-22-12(13(15,16)17)14(18,19)20)11(21)23-10-5-8-2-3-9(10)4-8/h8-10,12H,1-6H2.
What are the key properties of 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate?
2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate has a molecular weight of 346.27 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]heptanyl 2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)prop-2-enoate is sourced from PubChem (CID 58823666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).