[1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate

C9H11F3O2 — CID 15686067

IUPAC[1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate
SMILESCC(C)=CC1(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O2/c1-6(2)5-8(3-4-8)14-7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyWJXUARDKGRJTTC-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.59
Rot. Bonds2

About [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate

[1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate (PubChem CID 15686067) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate
PubChem CID15686067
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name[1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate
SMILESCC(C)=CC1(OC(=O)C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O2/c1-6(2)5-8(3-4-8)14-7(13)9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyWJXUARDKGRJTTC-UHFFFAOYSA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.59
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

1-(2-methylprop-1-enyl)-1-(trifluoromethyl)cyclopropane
CID 162600106
(2S)-5-methyl-5-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylic acid
CID 69333341
(1-formylcyclopropyl) acetate
CID 155705215
[1-(2,2,2-trifluoroacetyl)oxycyclohex-2-en-1-yl] 2,2,2-trifluoroacetate
CID 162068165
acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
potassium;(1-formylcyclopropyl) acetate;hydride
CID 175076174
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
dimethylphosphoryl 2,2,2-trifluoroacetate
CID 154646257
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
(2-methyloxiran-2-yl)methyl 2,2,2-trifluoroacetate
CID 14324753
[1-(trifluoromethyl)cyclohexyl] 2,2-dimethylpropanoate
CID 130411165
[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate
CID 87592835

Frequently Asked Questions

What is the IUPAC name of [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate (CID 15686067) is [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate is CC(C)=CC1(OC(=O)C(F)(F)F)CC1.
What is the InChIKey of [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate?
The InChIKey is WJXUARDKGRJTTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-6(2)5-8(3-4-8)14-7(13)9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate?
[1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate has a molecular weight of 208.18 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-1-enyl)cyclopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 15686067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).