methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate

C5H4BrF3O2 — CID 11436217

IUPACmethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C(Br)=C/C(F)(F)F
InChIInChI=1S/C5H4BrF3O2/c1-11-4(10)3(6)2-5(7,8)9/h2H,1H3/b3-2-
InChIKeyVQIRQXVMQPNFRI-IHWYPQMZSA-N
MW232.98 g/mol
LogP2.00
Rot. Bonds1

About methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate

methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate (PubChem CID 11436217) has the molecular formula C5H4BrF3O2 and a molecular weight of 232.98 g/mol. Its IUPAC name is methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
PubChem CID11436217
Molecular FormulaC5H4BrF3O2
Molecular Weight232.98 g/mol
Exact Mass231.93
IUPAC Namemethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
SMILESCOC(=O)/C(Br)=C/C(F)(F)F
InChIInChI=1S/C5H4BrF3O2/c1-11-4(10)3(6)2-5(7,8)9/h2H,1H3/b3-2-
InChIKeyVQIRQXVMQPNFRI-IHWYPQMZSA-N
XLogP2.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.98
LogP ≤ 52.00
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 methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
The IUPAC name of methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate (CID 11436217) is methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate is COC(=O)/C(Br)=C/C(F)(F)F.
What is the InChIKey of methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
The InChIKey is VQIRQXVMQPNFRI-IHWYPQMZSA-N. The full InChI is InChI=1S/C5H4BrF3O2/c1-11-4(10)3(6)2-5(7,8)9/h2H,1H3/b3-2-.
What are the key properties of methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate has a molecular weight of 232.98 g/mol, XLogP of 2.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 11436217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).