dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate

C9H8ClF3O4 — CID 13492741

IUPACdimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate
SMILESCOC(=O)/C=C(\C=C(/Cl)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H8ClF3O4/c1-16-7(14)4-5(8(15)17-2)3-6(10)9(11,12)13/h3-4H,1-2H3/b5-4+,6-3-
InChIKeyUISSCUFEVUMNKC-FQYFJTKBSA-N
MW272.61 g/mol
LogP1.94
Rot. Bonds3

About dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate

dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate (PubChem CID 13492741) has the molecular formula C9H8ClF3O4 and a molecular weight of 272.61 g/mol. Its IUPAC name is dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate
PubChem CID13492741
Molecular FormulaC9H8ClF3O4
Molecular Weight272.61 g/mol
Exact Mass272.01
IUPAC Namedimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate
SMILESCOC(=O)/C=C(\C=C(/Cl)C(F)(F)F)C(=O)OC
InChIInChI=1S/C9H8ClF3O4/c1-16-7(14)4-5(8(15)17-2)3-6(10)9(11,12)13/h3-4H,1-2H3/b5-4+,6-3-
InChIKeyUISSCUFEVUMNKC-FQYFJTKBSA-N
XLogP1.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.61
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-ethyl 1-O,2-O-dimethyl (1Z,3Z)-3-(trifluoromethyl)buta-1,3-diene-1,2,4-tricarboxylate
CID 11209080
Ethyl 2-methyl-5-(2,2,2-trifluoroacetyl)oxypent-2-enoate
CID 57123235
ethyl (2E)-4-methyl-2-(trifluoromethyl)penta-2,4-dienoate
CID 58330610
Ethyl 4-methyl-2-(trifluoromethyl)penta-2,4-dienoate
CID 76762666
Methyl 2,5-dimethyl-4-(trifluoromethyl)hepta-2,4-dienoate
CID 90771749
Methyl 5-methoxy-2-methylidene-4-(trifluoromethyl)octa-3,5-dienoate
CID 90991760
Methyl 10,10,10-trifluoro-8-methyl-4-methylidenedeca-2,5,7-trienoate
CID 91436625
Methyl 2-ethylidene-3-fluoropent-3-enoate
CID 123913085
methyl (2E,4Z)-6-chloro-2-methyl-5-(trifluoromethyl)hepta-2,4,6-trienoate
CID 139376894
methyl (2Z)-2-[(E)-1-fluoroprop-1-enyl]penta-2,4-dienoate
CID 139520404
5-O-(1,1,2,2,3,3-hexafluorobutyl) 1-O-methyl (E)-2-methyl-4-methylidenepent-2-enedioate
CID 140196339
Methyl cyclohepta-1,4,6-triene-1-carboxylate;1,1,1-trifluoroethane
CID 142816994

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate (CID 13492741) is dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate is COC(=O)/C=C(\C=C(/Cl)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate?
The InChIKey is UISSCUFEVUMNKC-FQYFJTKBSA-N. The full InChI is InChI=1S/C9H8ClF3O4/c1-16-7(14)4-5(8(15)17-2)3-6(10)9(11,12)13/h3-4H,1-2H3/b5-4+,6-3-.
What are the key properties of dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate?
dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate has a molecular weight of 272.61 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]but-2-enedioate is sourced from PubChem (CID 13492741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).