iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate

C5H2F6INO2 — CID 134410512

IUPACiodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate
SMILESN/C(=C(/C(=O)OI)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6INO2/c6-4(7,8)1(3(14)15-12)2(13)5(9,10)11/h13H2/b2-1-
InChIKeyZSXUSJKAKZCTFN-UPHRSURJSA-N
MW348.97 g/mol
LogP2.22
Rot. Bonds1

About iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate

iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate (PubChem CID 134410512) has the molecular formula C5H2F6INO2 and a molecular weight of 348.97 g/mol. Its IUPAC name is iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate.

Molecular Properties

Compound Nameiodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate
PubChem CID134410512
Molecular FormulaC5H2F6INO2
Molecular Weight348.97 g/mol
Exact Mass348.90
IUPAC Nameiodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate
SMILESN/C(=C(/C(=O)OI)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H2F6INO2/c6-4(7,8)1(3(14)15-12)2(13)5(9,10)11/h13H2/b2-1-
InChIKeyZSXUSJKAKZCTFN-UPHRSURJSA-N
XLogP2.22
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.97
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate?
The IUPAC name of iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate (CID 134410512) is iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate.
What is the SMILES notation for iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate?
The canonical SMILES for iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate is N/C(=C(/C(=O)OI)C(F)(F)F)C(F)(F)F.
What is the InChIKey of iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate?
The InChIKey is ZSXUSJKAKZCTFN-UPHRSURJSA-N. The full InChI is InChI=1S/C5H2F6INO2/c6-4(7,8)1(3(14)15-12)2(13)5(9,10)11/h13H2/b2-1-.
What are the key properties of iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate?
iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate has a molecular weight of 348.97 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (Z)-3-amino-4,4,4-trifluoro-2-(trifluoromethyl)but-2-enoate is sourced from PubChem (CID 134410512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).