[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate

C13H17F3O2 — CID 22278142

IUPAC[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-7H2,1-2H3
InChIKeyPKBZAVPUWARCFK-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.47
Rot. Bonds3

About [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate

[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate (PubChem CID 22278142) has the molecular formula C13H17F3O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
PubChem CID22278142
Molecular FormulaC13H17F3O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C13H17F3O2/c1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-7H2,1-2H3
InChIKeyPKBZAVPUWARCFK-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.47
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
5-[3,3,3-Trifluoro-2-(methoxymethoxy)-2-methylpropyl]bicyclo[2.2.1]hept-2-ene
CID 20813309
[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
[3-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] tert-butyl carbonate
CID 22278120

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate (CID 22278142) is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
The InChIKey is PKBZAVPUWARCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2/c1-8(17)18-12(2,13(14,15)16)7-11-6-9-3-4-10(11)5-9/h3-4,9-11H,5-7H2,1-2H3.
What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate?
[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate has a molecular weight of 262.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoro-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 22278142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).