benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate

C11H7F4IO2 — CID 101434353

IUPACbenzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
SMILESO=C(OCc1ccccc1)/C(F)=C(\I)C(F)(F)F
InChIInChI=1S/C11H7F4IO2/c12-8(9(16)11(13,14)15)10(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2/b9-8+
InChIKeyAESKQEQIMCJODB-CMDGGOBGSA-N
MW374.07 g/mol
LogP3.91
Rot. Bonds3

About benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate

benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate (PubChem CID 101434353) has the molecular formula C11H7F4IO2 and a molecular weight of 374.07 g/mol. Its IUPAC name is benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate.

Molecular Properties

Compound Namebenzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
PubChem CID101434353
Molecular FormulaC11H7F4IO2
Molecular Weight374.07 g/mol
Exact Mass373.94
IUPAC Namebenzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate
SMILESO=C(OCc1ccccc1)/C(F)=C(\I)C(F)(F)F
InChIInChI=1S/C11H7F4IO2/c12-8(9(16)11(13,14)15)10(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2/b9-8+
InChIKeyAESKQEQIMCJODB-CMDGGOBGSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.07
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl (2E,4E)-2,5-difluoro-3,4-bis(trifluoromethyl)hexa-2,4-dienedioate
CID 102108055
benzyl (2E,5E)-2-fluoro-3-(trifluoromethyl)hepta-2,5-dienoate
CID 177451782
acetic acid;benzyl 2,2,2-trifluoroacetate
CID 157158802
benzyl 2-chloro-2-oxoacetate
CID 11019858
2-oxo-2-phenylmethoxyethaneperoxoic acid
CID 88728266
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
1-O-benzyl 5-O-methyl (E)-4-amino-4-benzyl-2,3-difluoropent-2-enedioate
CID 132851241
benzyl acetate
CID 8785
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
4-O-benzyl 1-O,2-O-dimethyl (E)-2-amino-3,4-difluorobut-3-ene-1,2,4-tricarboxylate
CID 132851244
1-O-benzyl 2-O-(2,2,2-trichloroethyl) oxalate
CID 68795649
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580

Frequently Asked Questions

What is the IUPAC name of benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate?
The IUPAC name of benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate (CID 101434353) is benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate.
What is the SMILES notation for benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate?
The canonical SMILES for benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate is O=C(OCc1ccccc1)/C(F)=C(\I)C(F)(F)F.
What is the InChIKey of benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate?
The InChIKey is AESKQEQIMCJODB-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H7F4IO2/c12-8(9(16)11(13,14)15)10(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2/b9-8+.
What are the key properties of benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate?
benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate has a molecular weight of 374.07 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (E)-2,4,4,4-tetrafluoro-3-iodobut-2-enoate is sourced from PubChem (CID 101434353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).