[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride

C13H12F12O2 — CID 91583217

IUPAC[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride
SMILESC=CC(=O)OC12CC(F)(F)C(F)(F)C(C(F)(F)C(F)(CF)C1)C2(F)F.F.F
InChIInChI=1S/C13H10F10O2.2FH/c1-2-6(24)25-9-3-8(15,5-14)11(18,19)7(12(9,20)21)13(22,23)10(16,17)4-9;;/h2,7H,1,3-5H2;2*1H
InChIKeyTVJFKFTUGHJSLI-UHFFFAOYSA-N
MW428.21 g/mol
LogP4.40
Rot. Bonds3

About [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride

[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride (PubChem CID 91583217) has the molecular formula C13H12F12O2 and a molecular weight of 428.21 g/mol. Its IUPAC name is [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride.

Molecular Properties

Compound Name[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride
PubChem CID91583217
Molecular FormulaC13H12F12O2
Molecular Weight428.21 g/mol
Exact Mass428.06
IUPAC Name[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride
SMILESC=CC(=O)OC12CC(F)(F)C(F)(F)C(C(F)(F)C(F)(CF)C1)C2(F)F.F.F
InChIInChI=1S/C13H10F10O2.2FH/c1-2-6(24)25-9-3-8(15,5-14)11(18,19)7(12(9,20)21)13(22,23)10(16,17)4-9;;/h2,7H,1,3-5H2;2*1H
InChIKeyTVJFKFTUGHJSLI-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.21
LogP ≤ 54.40
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 [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride with MolForge

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Related Compounds

[1,3,3,4,4,5,6,6,7-nonafluoro-5,7-bis(fluoromethyl)cyclooctyl] prop-2-enoate;[1,3,4,4,5,6,6,7-octafluoro-3,5-bis(fluoromethyl)-7-hydroxycyclooctyl] prop-2-enoate;dihydrofluoride
CID 91248378
3,3-difluoro-5-methyl-5-(prop-2-enoyloxymethyl)-2-(trifluoromethyl)oxolane-2-carboxylic acid
CID 89072491
[3-(2-fluoroacetyl)oxy-1-adamantyl] prop-2-enoate
CID 88577519
[2,2,3,4,4,6,6,7,9,9-decafluoro-3-(fluoromethyl)-5-hydroxy-7-prop-2-enoyloxy-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 140514702
[2,2,3,4,4,6,6,7,9,9-decafluoro-3-(fluoromethyl)-5,7-di(prop-2-enoyloxy)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 140514705
[2-hydroxy-1,3,3-tris(prop-2-enoyloxymethyl)cyclohexyl]methyl prop-2-enoate
CID 68606821
(5,6,6-trifluoro-5-hydroxy-2-bicyclo[2.2.1]heptanyl)methyl prop-2-enoate
CID 166810420
[2,2,3,3,4,4,5,5,6,6-decafluoro-1-(trifluoromethyl)cyclohexyl] prop-2-enoate
CID 99769778
(7-prop-2-enoyloxy-7-bicyclo[2.2.1]heptanyl) prop-2-enoate
CID 57103499
[2,2,3,4,4,6,6,8,8,9,9-undecafluoro-7-(fluoromethyl)-7-hydroxy-3,5-di(prop-2-enoyloxy)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate
CID 140514714
[2-[2-(2-prop-2-enoyloxyoxetan-2-yl)ethyl]oxetan-2-yl] prop-2-enoate
CID 175067757
(3-hydroxy-1-tetracyclo[5.2.1.03,8.05,8]decanyl) prop-2-enoate
CID 154542645

Frequently Asked Questions

What is the IUPAC name of [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride?
The IUPAC name of [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride (CID 91583217) is [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride.
What is the SMILES notation for [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride?
The canonical SMILES for [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride is C=CC(=O)OC12CC(F)(F)C(F)(F)C(C(F)(F)C(F)(CF)C1)C2(F)F.F.F.
What is the InChIKey of [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride?
The InChIKey is TVJFKFTUGHJSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F10O2.2FH/c1-2-6(24)25-9-3-8(15,5-14)11(18,19)7(12(9,20)21)13(22,23)10(16,17)4-9;;/h2,7H,1,3-5H2;2*1H.
What are the key properties of [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride?
[3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride has a molecular weight of 428.21 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3,4,4,6,6,7,9,9-nonafluoro-7-(fluoromethyl)-1-bicyclo[3.3.1]nonanyl] prop-2-enoate;dihydrofluoride is sourced from PubChem (CID 91583217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).