[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

C13H14F6O2 — CID 22278134

IUPAC[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O2/c1-7(20)21-11(12(14,15)16,13(17,18)19)6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-6H2,1H3
InChIKeyULAHPGDJSMDKHH-UHFFFAOYSA-N
MW316.24 g/mol
LogP4.02
Rot. Bonds3

About [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate

[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (PubChem CID 22278134) has the molecular formula C13H14F6O2 and a molecular weight of 316.24 g/mol. Its IUPAC name is [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
PubChem CID22278134
Molecular FormulaC13H14F6O2
Molecular Weight316.24 g/mol
Exact Mass316.09
IUPAC Name[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H14F6O2/c1-7(20)21-11(12(14,15)16,13(17,18)19)6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-6H2,1H3
InChIKeyULAHPGDJSMDKHH-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Bicyclo(2.2.1)hept-5-en-2-yl-1-methylethyl acetate
CID 90792
5-[3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)propyl]bicyclo[2.2.1]hept-2-ene
CID 20743866
[1,1,1,3,3-Pentafluoro-2-hydroxy-3-(2-hydroxy-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] acetate
CID 21018010
[4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxypentan-2-yl] acetate
CID 21018016
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
CID 21361773
2-(Trifluoromethyl)norborna-5-ene-2-carboxylic acid tert-butyl ester
CID 21946929
[3,3-Difluoro-2-(trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 21946938
3-Trifluoromethyl-bicyclo[2.2.1]hept-5-ene-2 carboxylic acid tert-butyl ester
CID 21946943
[2-(Trifluoromethyl)-2-bicyclo[2.2.1]hept-5-enyl] acetate
CID 21946960
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] tert-butyl carbonate
CID 22278100
[2-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] tert-butyl carbonate
CID 22278101
5-(1,1,1,3,3,3-Hexafluoro-2-methoxypropan-2-yl)bicyclo[2.2.1]hept-2-ene
CID 22278118

Frequently Asked Questions

What is the IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The IUPAC name of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate (CID 22278134) is [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate.
What is the SMILES notation for [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The canonical SMILES for [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is CC(=O)OC(CC1CC2C=CC1C2)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
The InChIKey is ULAHPGDJSMDKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F6O2/c1-7(20)21-11(12(14,15)16,13(17,18)19)6-10-5-8-2-3-9(10)4-8/h2-3,8-10H,4-6H2,1H3.
What are the key properties of [2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate?
[2-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate has a molecular weight of 316.24 g/mol, XLogP of 4.02, 3 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]hept-5-enylmethyl)-1,1,1,3,3,3-hexafluoropropan-2-yl] acetate is sourced from PubChem (CID 22278134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).