2-tert-butyl-4,4,4-trifluorobut-2-enoate

C8H10F3O2- — CID 154181955

IUPAC2-tert-butyl-4,4,4-trifluorobut-2-enoate
SMILESCC(C)(C)C(=CC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C8H11F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h4H,1-3H3,(H,12,13)/p-1
InChIKeyDZKMDUCJZHIRDL-UHFFFAOYSA-M
MW195.16 g/mol
LogP1.27
Rot. Bonds1

About 2-tert-butyl-4,4,4-trifluorobut-2-enoate

2-tert-butyl-4,4,4-trifluorobut-2-enoate (PubChem CID 154181955) has the molecular formula C8H10F3O2- and a molecular weight of 195.16 g/mol. Its IUPAC name is 2-tert-butyl-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name2-tert-butyl-4,4,4-trifluorobut-2-enoate
PubChem CID154181955
Molecular FormulaC8H10F3O2-
Molecular Weight195.16 g/mol
Exact Mass195.06
IUPAC Name2-tert-butyl-4,4,4-trifluorobut-2-enoate
SMILESCC(C)(C)C(=CC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C8H11F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h4H,1-3H3,(H,12,13)/p-1
InChIKeyDZKMDUCJZHIRDL-UHFFFAOYSA-M
XLogP1.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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barium(2+);bis(2,2-dimethylpropanoate)
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5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate
CID 53445127
3-(1-methylcyclopentyl)-2-(trifluoromethyl)prop-2-enoate
CID 154221175
2-tert-butylbut-2-enoic acid
CID 54472198
dipotassium;2,2,3,3-tetrafluorobutanedioate
CID 154632126
dipotassium;2,2-dimethylpropanedioate
CID 87067111
tris(2,2-dimethylpropanoate);methyltin(3+)
CID 160806145
samarium(3+);(Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate
CID 15242750
bis(3,3-dimethyl-2-methylidenebutanoate);iron(2+)
CID 175333497

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,4-trifluorobut-2-enoate?
The IUPAC name of 2-tert-butyl-4,4,4-trifluorobut-2-enoate (CID 154181955) is 2-tert-butyl-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for 2-tert-butyl-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for 2-tert-butyl-4,4,4-trifluorobut-2-enoate is CC(C)(C)C(=CC(F)(F)F)C(=O)[O-].
What is the InChIKey of 2-tert-butyl-4,4,4-trifluorobut-2-enoate?
The InChIKey is DZKMDUCJZHIRDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H11F3O2/c1-7(2,3)5(6(12)13)4-8(9,10)11/h4H,1-3H3,(H,12,13)/p-1.
What are the key properties of 2-tert-butyl-4,4,4-trifluorobut-2-enoate?
2-tert-butyl-4,4,4-trifluorobut-2-enoate has a molecular weight of 195.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 154181955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).