methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H11F3O2 — CID 132552801

IUPACmethyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H11F3O2/c1-15-8(14)9(10(11,12)13)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+,9-/m0/s1
InChIKeyVVXOXOIAKZHMCU-OOZYFLPDSA-N
MW220.19 g/mol
LogP2.30
Rot. Bonds1

About methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 132552801) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID132552801
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Namemethyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H11F3O2/c1-15-8(14)9(10(11,12)13)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+,9-/m0/s1
InChIKeyVVXOXOIAKZHMCU-OOZYFLPDSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 14806086
methyl 2-bromobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 14863863
(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)oxymethyl 2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59217537
methyl (2S)-2-(2-chloroethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 70591056
methyl (1S,2R,4S)-2-[(R)-hydroxy(phenyl)methyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11817761
3,3,3-trifluoro-2-(2-methyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 69302699
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
methyl (1S,2R,4S)-2-methylbicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 134991240
methyl (1R,2S,4R)-2-(4-methoxybenzoyl)oxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 51014786
1,1,1,3,3,3-hexafluoro-2-[[(2S)-2-methyl-2-bicyclo[2.2.1]hept-5-enyl]methyl]propan-2-ol
CID 162591064
tert-butyl [1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]hept-5-enyl)propan-2-yl] carbonate
CID 58818747
(3,3,5,5,5-pentafluoro-4-hydroxy-4-methylpentan-2-yl) 2-fluorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89254213

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 132552801) is methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@]1(C(F)(F)F)C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is VVXOXOIAKZHMCU-OOZYFLPDSA-N. The full InChI is InChI=1S/C10H11F3O2/c1-15-8(14)9(10(11,12)13)5-6-2-3-7(9)4-6/h2-3,6-7H,4-5H2,1H3/t6-,7+,9-/m0/s1.
What are the key properties of methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 220.19 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 132552801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).