[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate

C17H23F3O2 — CID 59481073

IUPAC[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate
SMILESCC(=O)OC12CCC(C3CC=C(C)CC3)(CC1)C(F)(F)C2F
InChIInChI=1S/C17H23F3O2/c1-11-3-5-13(6-4-11)15-7-9-16(10-8-15,22-12(2)21)14(18)17(15,19)20/h3,13-14H,4-10H2,1-2H3
InChIKeyGTKHURNZKDVMQE-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.58
Rot. Bonds2

About [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate

[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate (PubChem CID 59481073) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate.

Molecular Properties

Compound Name[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate
PubChem CID59481073
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Name[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate
SMILESCC(=O)OC12CCC(C3CC=C(C)CC3)(CC1)C(F)(F)C2F
InChIInChI=1S/C17H23F3O2/c1-11-3-5-13(6-4-11)15-7-9-16(10-8-15,22-12(2)21)14(18)17(15,19)20/h3,13-14H,4-10H2,1-2H3
InChIKeyGTKHURNZKDVMQE-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.58
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

2,2,3-trifluoro-4-(methoxymethoxy)-1-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]octane
CID 59480937
(2,3,3-trifluoro-4-methyl-1-bicyclo[2.2.2]octanyl) acetate
CID 59480671
methyl 2-methyl-2-(4-methylcyclohex-3-en-1-yl)cyclopropane-1-carboxylate
CID 101343434
1-(4-methylcyclohex-3-en-1-yl)propane-1,2-dione
CID 130027299
2,3-difluoro-1-iodo-4-(4-methylcyclohex-3-en-1-yl)bicyclo[2.2.2]oct-2-ene
CID 59481100
(1-cyclohexylcyclopropyl) acetate
CID 91131251
[(1R,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
CID 162907877
(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
CID 162907876
1-[2,5-dimethyl-2-(4-methylcyclohex-3-en-1-yl)-3H-furan-4-yl]ethanone
CID 10633477
[2,3-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]oct-2-enyl] trifluoromethanesulfonate
CID 59480887
(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
CID 10998207
[(1R,4R,6E,10S)-3,7,11,11-tetramethyl-4-bicyclo[8.1.0]undeca-2,6-dienyl] acetate
CID 163185387

Frequently Asked Questions

What is the IUPAC name of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate?
The IUPAC name of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate (CID 59481073) is [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate.
What is the SMILES notation for [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate?
The canonical SMILES for [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate is CC(=O)OC12CCC(C3CC=C(C)CC3)(CC1)C(F)(F)C2F.
What is the InChIKey of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate?
The InChIKey is GTKHURNZKDVMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-11-3-5-13(6-4-11)15-7-9-16(10-8-15,22-12(2)21)14(18)17(15,19)20/h3,13-14H,4-10H2,1-2H3.
What are the key properties of [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate?
[2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate has a molecular weight of 316.36 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,3-trifluoro-4-(4-methylcyclohex-3-en-1-yl)-1-bicyclo[2.2.2]octanyl] acetate is sourced from PubChem (CID 59481073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).