2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H15F3O2 — CID 101247934

IUPAC2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)F)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15F3O2/c17-16(18,19)9-21-15(20)14-12-7-6-11(8-12)13(14)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14+/m1/s1
InChIKeyMIBNDGPDCAWIDW-RFGFWPKPSA-N
MW296.29 g/mol
LogP3.70
Rot. Bonds3

About 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate

2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 101247934) has the molecular formula C16H15F3O2 and a molecular weight of 296.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID101247934
Molecular FormulaC16H15F3O2
Molecular Weight296.29 g/mol
Exact Mass296.10
IUPAC Name2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC(F)(F)F)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C16H15F3O2/c17-16(18,19)9-21-15(20)14-12-7-6-11(8-12)13(14)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14+/m1/s1
InChIKeyMIBNDGPDCAWIDW-RFGFWPKPSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

3-Benzyloxolan-2-one
CID 562758
Dihydro-4-(phenylmethyl)-2(3H)-furanone
CID 5150640
3-Phenylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 233466
ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011497
2-Fluoroethyl diphenylacetate
CID 20233
gamma-Phenyl-epsilon-caprolactone
CID 11789992
methyl 1-methyl-2,3-dihydro-1H-indene-2-carboxylate
CID 14381314
methyl (1S,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982300
methyl (1R,3S,4R)-2,2,3-trimethyl-4-phenylcyclopentane-1-carboxylate
CID 24982154
ethyl (1S,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate
CID 3011496
(3R,4R)-3,4-dibenzyloxolan-2-one
CID 11448508
Ethyl 9H-fluorene-9-carboxylate
CID 596964

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 101247934) is 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC(F)(F)F)[C@@H]1[C@@H](c2ccccc2)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is MIBNDGPDCAWIDW-RFGFWPKPSA-N. The full InChI is InChI=1S/C16H15F3O2/c17-16(18,19)9-21-15(20)14-12-7-6-11(8-12)13(14)10-4-2-1-3-5-10/h1-7,11-14H,8-9H2/t11-,12+,13+,14+/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 296.29 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (1R,2S,3S,4S)-3-phenylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 101247934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).