2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate

C11H13F3O2 — CID 139964431

IUPAC2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC1CC2C=CC1(C(=O)OCC(F)(F)F)C2
InChIInChI=1S/C11H13F3O2/c1-7-4-8-2-3-10(7,5-8)9(15)16-6-11(12,13)14/h2-3,7-8H,4-6H2,1H3
InChIKeyNZLQDVJDRLPJNS-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.69
Rot. Bonds2

About 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate

2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 139964431) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID139964431
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC1CC2C=CC1(C(=O)OCC(F)(F)F)C2
InChIInChI=1S/C11H13F3O2/c1-7-4-8-2-3-10(7,5-8)9(15)16-6-11(12,13)14/h2-3,7-8H,4-6H2,1H3
InChIKeyNZLQDVJDRLPJNS-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.69
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

Ethyl 5-norbornene-2-carboxylate
CID 24986
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (2-endo,3-exo)-
CID 121232747
Ethyl 3-propan-2-ylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15904484
Methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 250075
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2R,3R,4S)-rel-
CID 121232748
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 3-(1-methylethyl)-, ethyl ester, (1R,2S,3S,4S)-rel-
CID 131866362
Dehydroherbadysinolide
CID 15884891
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 85448527
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-furan]-2'-one
CID 101886630
2-(Trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
Butyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 15608148

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 139964431) is 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate is CC1CC2C=CC1(C(=O)OCC(F)(F)F)C2.
What is the InChIKey of 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is NZLQDVJDRLPJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-7-4-8-2-3-10(7,5-8)9(15)16-6-11(12,13)14/h2-3,7-8H,4-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate?
2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 234.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-methylbicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 139964431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).