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

C6H6BrF3O2 — CID 19884326

IUPACethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(Br)=C/C(F)(F)F
InChIInChI=1S/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKeyPQHJSEFAYJGCNJ-ARJAWSKDSA-N
MW247.01 g/mol
LogP2.39
Rot. Bonds2

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

ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate (PubChem CID 19884326) has the molecular formula C6H6BrF3O2 and a molecular weight of 247.01 g/mol. Its IUPAC name is ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
PubChem CID19884326
Molecular FormulaC6H6BrF3O2
Molecular Weight247.01 g/mol
Exact Mass245.95
IUPAC Nameethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C(Br)=C/C(F)(F)F
InChIInChI=1S/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKeyPQHJSEFAYJGCNJ-ARJAWSKDSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.01
LogP ≤ 52.39
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

Ethyl (2E)-4,4,4-trifluoro-2-butenoate
CID 5371261
Ethyl 4,4,4-trifluorobut-2-enoate
CID 141226
Methyl 2-bromo-2-butenoate
CID 6372571
Methyl-2-bromo-2-butenoate
CID 87208
4,4,4-Trifluoroisocrotonic acid ethyl ester
CID 13059337
(E)-Ethyl 4-bromo-4,4-difluorobut-2-enoate
CID 140783378
2-Bromo-2-butenoic acid ethyl ester
CID 5466635
(e)-Methyl-2-bromobutenoate
CID 5880407
Methyl (z)-2-bromo-4,4,4-trifluoro-2-butenoate
CID 11436217
Ethyl 2-bromobut-2-enoate
CID 534175
a-Bromocrotonic acid ethyl ester
CID 12214940
ethyl (Z)-2,4,4,4-tetrafluorobut-2-enoate
CID 13262953

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate (CID 19884326) is ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C(Br)=C/C(F)(F)F.
What is the InChIKey of ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
The InChIKey is PQHJSEFAYJGCNJ-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H6BrF3O2/c1-2-12-5(11)4(7)3-6(8,9)10/h3H,2H2,1H3/b4-3-.
What are the key properties of ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate?
ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate has a molecular weight of 247.01 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-bromo-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 19884326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).