methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate

C5H3Cl2F3O2 — CID 15051033

IUPACmethyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
SMILESCOC(=O)/C(F)=C(\F)C(F)(Cl)Cl
InChIInChI=1S/C5H3Cl2F3O2/c1-12-4(11)2(8)3(9)5(6,7)10/h1H3/b3-2+
InChIKeyUQGFGWUNRFZHIS-NSCUHMNNSA-N
MW222.98 g/mol
LogP2.41
Rot. Bonds2

About methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate

methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate (PubChem CID 15051033) has the molecular formula C5H3Cl2F3O2 and a molecular weight of 222.98 g/mol. Its IUPAC name is methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
PubChem CID15051033
Molecular FormulaC5H3Cl2F3O2
Molecular Weight222.98 g/mol
Exact Mass221.95
IUPAC Namemethyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate
SMILESCOC(=O)/C(F)=C(\F)C(F)(Cl)Cl
InChIInChI=1S/C5H3Cl2F3O2/c1-12-4(11)2(8)3(9)5(6,7)10/h1H3/b3-2+
InChIKeyUQGFGWUNRFZHIS-NSCUHMNNSA-N
XLogP2.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.98
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (Z)-2,3,4-trifluoro-4-(trifluoromethyl)pent-2-enedioate
CID 3036399
dimethyl oxalate
CID 11120
dimethyl oxalate;hydrochloride
CID 172754902
1-O-[bis(trifluoromethyl)boranyl] 2-O-methyl oxalate
CID 90297810
methyl 3,3-dichloro-2-(trichloromethyl)prop-2-enoate
CID 139704869
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
methyl 3-chloro-2-fluoroprop-2-enoate
CID 71377528
dimethyl 2-(difluoromethylidene)propanedioate
CID 23264341
methyl (Z)-3-(ethylamino)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 134921007
methyl 3,3-difluoro-2-(trifluoromethyl)prop-2-enoate;methyl 2-(trifluoromethyl)prop-2-enoate
CID 90771270
methyl 2,2,3,3,5,6,6-heptafluoro-4-oxohex-5-enoate
CID 19741883
4-fluoro-5-methoxy-3-methyl-5-oxopent-3-enoic acid
CID 90022947

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate?
The IUPAC name of methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate (CID 15051033) is methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate?
The canonical SMILES for methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate is COC(=O)/C(F)=C(\F)C(F)(Cl)Cl.
What is the InChIKey of methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate?
The InChIKey is UQGFGWUNRFZHIS-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H3Cl2F3O2/c1-12-4(11)2(8)3(9)5(6,7)10/h1H3/b3-2+.
What are the key properties of methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate?
methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate has a molecular weight of 222.98 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dichloro-2,3,4-trifluorobut-2-enoate is sourced from PubChem (CID 15051033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).