(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

C14H16F6O3 — CID 89254213

IUPAC(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OC(=O)C1(F)CC2C=CC1C2)C(F)(F)C(C)(O)C(F)(F)F
InChIInChI=1S/C14H16F6O3/c1-7(13(16,17)11(2,22)14(18,19)20)23-10(21)12(15)6-8-3-4-9(12)5-8/h3-4,7-9,22H,5-6H2,1-2H3
InChIKeyPHSMLWJDDWITTK-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.17
Rot. Bonds4

About (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate

(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89254213) has the molecular formula C14H16F6O3 and a molecular weight of 346.27 g/mol. Its IUPAC name is (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89254213
Molecular FormulaC14H16F6O3
Molecular Weight346.27 g/mol
Exact Mass346.10
IUPAC Name(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(OC(=O)C1(F)CC2C=CC1C2)C(F)(F)C(C)(O)C(F)(F)F
InChIInChI=1S/C14H16F6O3/c1-7(13(16,17)11(2,22)14(18,19)20)23-10(21)12(15)6-8-3-4-9(12)5-8/h3-4,7-9,22H,5-6H2,1-2H3
InChIKeyPHSMLWJDDWITTK-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
CID 58818747
3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 69302699
1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
CID 162591064
bis(3,3,4,4,5,5,5-heptafluoropentan-2-yl) carbonate
CID 87652814
ethyl 2-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 69241051
2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
1-(dimethoxymethylsilyl)propyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 173139221
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
bicyclo[2.2.1]hept-2-ene;1,1,1,3,3,3-hexafluoro-2-methylpropan-2-ol
CID 87422539
(1R,2R,4R)-2-(2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130934634
2-pentan-3-ylbicyclo[2.2.1]hept-5-en-2-ol
CID 164650746

Frequently Asked Questions

What is the IUPAC name of (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89254213) is (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(OC(=O)C1(F)CC2C=CC1C2)C(F)(F)C(C)(O)C(F)(F)F.
What is the InChIKey of (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is PHSMLWJDDWITTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O3/c1-7(13(16,17)11(2,22)14(18,19)20)23-10(21)12(15)6-8-3-4-9(12)5-8/h3-4,7-9,22H,5-6H2,1-2H3.
What are the key properties of (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate?
(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 346.27 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89254213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).