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

C12H15F3O2 — CID 22278135

IUPAC[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-7(16)17-11(12(13,14)15)6-10-5-8-2-3-9(10)4-8/h2-3,8-11H,4-6H2,1H3
InChIKeyFFBDTYQDWMWBRR-UHFFFAOYSA-N
MW248.24 g/mol
LogP3.08
Rot. Bonds3

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

[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate (PubChem CID 22278135) has the molecular formula C12H15F3O2 and a molecular weight of 248.24 g/mol. Its IUPAC name is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate.

Molecular Properties

Compound Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate
PubChem CID22278135
Molecular FormulaC12H15F3O2
Molecular Weight248.24 g/mol
Exact Mass248.10
IUPAC Name[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate
SMILESCC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F
InChIInChI=1S/C12H15F3O2/c1-7(16)17-11(12(13,14)15)6-10-5-8-2-3-9(10)4-8/h2-3,8-11H,4-6H2,1H3
InChIKeyFFBDTYQDWMWBRR-UHFFFAOYSA-N
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 53.08
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

Bicyclo(2.2.1)hept-5-ene-2-methanol, 2-acetate
CID 239427
2,2,2-trifluoroethyl (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11218275
[(1R,2S,3R,6R,7S)-3-tricyclo[5.2.1.02,6]deca-4,8-dienyl] acetate
CID 13218118
bicyclo[2.2.1]hept-S-ene-2-exo-methyl acetate
CID 13788680
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
Exo-bicyclo[2.2.1]hept-5-ene-2-methanol acetate
CID 89153574
1-Bicyclo(2.2.1)hept-5-en-2-yl-1-methylethyl acetate
CID 90792
[4-(2-Bicyclo[2.2.1]hept-5-enyl)-1,1,1,3,3-pentafluoro-2,4-dihydroxybutan-2-yl] acetate
CID 21018017
[1-(2-Bicyclo[2.2.1]hept-5-enyl)-4-propan-2-yloxybutyl] 2,2,2-trifluoroacetate
CID 21361773
2,2,2-Trifluoroethyl 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22023869

Frequently Asked Questions

What is the IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate?
The IUPAC name of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate (CID 22278135) is [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate.
What is the SMILES notation for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate?
The canonical SMILES for [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate is CC(=O)OC(CC1CC2C=CC1C2)C(F)(F)F.
What is the InChIKey of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate?
The InChIKey is FFBDTYQDWMWBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O2/c1-7(16)17-11(12(13,14)15)6-10-5-8-2-3-9(10)4-8/h2-3,8-11H,4-6H2,1H3.
What are the key properties of [3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate?
[3-(2-bicyclo[2.2.1]hept-5-enyl)-1,1,1-trifluoropropan-2-yl] acetate has a molecular weight of 248.24 g/mol, XLogP of 3.08, 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-trifluoropropan-2-yl] acetate is sourced from PubChem (CID 22278135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).