3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate

C8H11F3O2 — CID 12871431

IUPAC3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C8H11F3O2/c1-5(7(2,3)4)13-6(12)8(9,10)11/h1H2,2-4H3
InChIKeyDDUSAMYYBNGKIZ-UHFFFAOYSA-N
MW196.17 g/mol
LogP2.65
Rot. Bonds1

About 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate

3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate (PubChem CID 12871431) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
PubChem CID12871431
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate
SMILESC=C(OC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C8H11F3O2/c1-5(7(2,3)4)13-6(12)8(9,10)11/h1H2,2-4H3
InChIKeyDDUSAMYYBNGKIZ-UHFFFAOYSA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetyl 2,2,2-trifluoroacetate;copper
CID 174842973
(3-amino-3-oxoprop-1-en-2-yl) 2,2,2-trifluoroacetate
CID 143424317
cyclohexane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 175538194
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
dichloromethane;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 23148895
(2,2,2-trifluoroacetyl) 2-hydroxypropanoate
CID 174789042
2-(2,2,2-trifluoroacetyl)oxyethyl 2,2-dimethylpropanoate
CID 90159990
dec-1-en-2-yl 2,2,2-trifluoroacetate
CID 50900896
(2,2,2-trifluoroacetyl) 2-ethyl-3,3-dimethylbutanoate
CID 174871940
(2,2,2-trifluoroacetyl)sulfanyl 2,2,2-trifluoroacetate
CID 91452676
dimethylphosphoryl 2,2,2-trifluoroacetate
CID 154646257
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate?
The IUPAC name of 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate (CID 12871431) is 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate?
The canonical SMILES for 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate is C=C(OC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate?
The InChIKey is DDUSAMYYBNGKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-5(7(2,3)4)13-6(12)8(9,10)11/h1H2,2-4H3.
What are the key properties of 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate?
3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate has a molecular weight of 196.17 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-en-2-yl 2,2,2-trifluoroacetate is sourced from PubChem (CID 12871431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).