2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate

C10H11F3O2 — CID 145323338

IUPAC2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C10H11F3O2/c11-10(12,13)9(14)15-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2
InChIKeyRTEWAAFRMZODGY-UHFFFAOYSA-N
MW220.19 g/mol
LogP2.30
Rot. Bonds2

About 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate

2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate (PubChem CID 145323338) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate
PubChem CID145323338
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate
SMILESO=C(OCC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C10H11F3O2/c11-10(12,13)9(14)15-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2
InChIKeyRTEWAAFRMZODGY-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.30
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

5-Norbornene-2-methylolacrylate
CID 69810535
Bicyclo(2.2.1)hept-5-ene-2-methanol, 2-acetate
CID 239427
2-Propenoic acid, bicyclo[2.2.1]hept-5-en-2-ylmethyl ester
CID 7234
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
Pentadecafluorooctyl-5-norbornene-2-carboxylate
CID 92002166
bicyclo[2.2.1]hept-S-ene-2-exo-methyl acetate
CID 13788680
Bicyclo[2.2.1]hept-5-en-2-ylmethyl butanoate
CID 239429
[3-(Acetyloxymethyl)-2-bicyclo[2.2.1]hept-5-enyl]methyl acetate
CID 221295
2,2,2-trifluoroethyl (1R,2R,3S,4S)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101197381
ethyl (1R,2S,3R,4S)-3-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101790492
ethyl (1R,2S,3S,4S)-3-(difluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 134965528
5Endo,6endo-di-(acetoxymethyl)-bicyclo[2.2.1]hept-2-ene
CID 10966555

Frequently Asked Questions

What is the IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate (CID 145323338) is 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate is O=C(OCC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate?
The InChIKey is RTEWAAFRMZODGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3O2/c11-10(12,13)9(14)15-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5H2.
What are the key properties of 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate?
2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate has a molecular weight of 220.19 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bicyclo[2.2.1]hept-5-enylmethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 145323338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).