bromo 2-(trifluoromethyl)prop-2-enoate

C4H2BrF3O2 — CID 174854628

IUPACbromo 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OBr)C(F)(F)F
InChIInChI=1S/C4H2BrF3O2/c1-2(3(9)10-5)4(6,7)8/h1H2
InChIKeyRMNJYXHMQPELTL-UHFFFAOYSA-N
MW218.96 g/mol
LogP1.96
Rot. Bonds1

About bromo 2-(trifluoromethyl)prop-2-enoate

bromo 2-(trifluoromethyl)prop-2-enoate (PubChem CID 174854628) has the molecular formula C4H2BrF3O2 and a molecular weight of 218.96 g/mol. Its IUPAC name is bromo 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namebromo 2-(trifluoromethyl)prop-2-enoate
PubChem CID174854628
Molecular FormulaC4H2BrF3O2
Molecular Weight218.96 g/mol
Exact Mass217.92
IUPAC Namebromo 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OBr)C(F)(F)F
InChIInChI=1S/C4H2BrF3O2/c1-2(3(9)10-5)4(6,7)8/h1H2
InChIKeyRMNJYXHMQPELTL-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.96
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of bromo 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of bromo 2-(trifluoromethyl)prop-2-enoate (CID 174854628) is bromo 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for bromo 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for bromo 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OBr)C(F)(F)F.
What is the InChIKey of bromo 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is RMNJYXHMQPELTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrF3O2/c1-2(3(9)10-5)4(6,7)8/h1H2.
What are the key properties of bromo 2-(trifluoromethyl)prop-2-enoate?
bromo 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 218.96 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 174854628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).