methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate

C9H13F3O2 — CID 171417901

IUPACmethyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(C(=O)OC)(C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-5-8(6(2)3,7(13)14-4)9(10,11)12/h5-6H,1H2,2-4H3
InChIKeyCTTXDIMAHQBQIO-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate

methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate (PubChem CID 171417901) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate
PubChem CID171417901
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Namemethyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate
SMILESC=CC(C(=O)OC)(C(C)C)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-5-8(6(2)3,7(13)14-4)9(10,11)12/h5-6H,1H2,2-4H3
InChIKeyCTTXDIMAHQBQIO-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.55
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-Di(trifluoromethyl)-4-pentenoic acid methyl ester
CID 21062493
Methyl 2-(trifluoromethyl)pent-4-enoate
CID 15724415
Ethyl 2-fluoro-2-propan-2-ylbut-3-enoate
CID 71480712
Ethyl 2-tert-butyl-2-fluorobut-3-enoate
CID 135080501
2-Methyl-2-(trifluoromethyl)-4-pentenoic acid ethyl ester
CID 10846106
Ethyl 3-methyl-3-(trifluoromethyl)pent-4-enoate
CID 10910798
2,2,2-trifluoroethyl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
CID 88961697
Methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
CID 138473241
methyl (E)-7,7,7-trifluoro-3,3-dimethylhept-4-enoate
CID 140995090
1,1,1,3,3,3-Hexafluoropropan-2-yl 2-ethyl-2-methylbut-3-enoate
CID 144517974
methyl (E,3R)-5-fluoro-2,3-dimethylpent-4-enoate
CID 147666599
Ethyl 3,3-difluoro-2,2-dimethylpent-4-enoate
CID 148172389

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate (CID 171417901) is methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate is C=CC(C(=O)OC)(C(C)C)C(F)(F)F.
What is the InChIKey of methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate?
The InChIKey is CTTXDIMAHQBQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-5-8(6(2)3,7(13)14-4)9(10,11)12/h5-6H,1H2,2-4H3.
What are the key properties of methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate?
methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate has a molecular weight of 210.19 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-yl-2-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 171417901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).