(E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide

C5H3F3I3NO — CID 89438094

IUPAC(E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide
SMILESNC(=O)/C=C(\C(F)(F)F)C(I)(I)I
InChIInChI=1S/C5H3F3I3NO/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H2,12,13)/b2-1+
InChIKeyXUTZLXBXELEPAT-OWOJBTEDSA-N
MW530.79 g/mol
LogP2.92
Rot. Bonds2

About (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide

(E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide (PubChem CID 89438094) has the molecular formula C5H3F3I3NO and a molecular weight of 530.79 g/mol. Its IUPAC name is (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide.

Molecular Properties

Compound Name(E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide
PubChem CID89438094
Molecular FormulaC5H3F3I3NO
Molecular Weight530.79 g/mol
Exact Mass530.73
IUPAC Name(E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide
SMILESNC(=O)/C=C(\C(F)(F)F)C(I)(I)I
InChIInChI=1S/C5H3F3I3NO/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H2,12,13)/b2-1+
InChIKeyXUTZLXBXELEPAT-OWOJBTEDSA-N
XLogP2.92
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoic acid
CID 15669
(3E)-4-amino-1,1,1-trifluorohexa-3,5-dien-2-one
CID 176670545
2,2,3,3-tetrafluoro-3-iodopropanamide
CID 10945538
5,5,5-trifluoropent-2-enamide
CID 154272221
(Z)-4-amino-1,1,1,5,5,6,6,6-octafluorohex-3-en-2-one
CID 117063906
3-amino-4,4-dimethylpent-2-enamide
CID 143267378
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203
(E)-3-amino-3-chloroprop-2-enamide
CID 88583190
(E)-3-amino-5,5,5-trifluoropent-2-enoic acid
CID 87795734
benzyl 4,4,4-trifluoro-3-(trifluoromethyl)but-2-enoate
CID 11120055
(E)-4-(methylamino)but-2-enamide;2,2,2-trifluoroacetic acid
CID 170912285
2,2,2-trichloroacetamide;2,2,2-trifluoroacetamide
CID 138558233

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide?
The IUPAC name of (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide (CID 89438094) is (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide.
What is the SMILES notation for (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide?
The canonical SMILES for (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide is NC(=O)/C=C(\C(F)(F)F)C(I)(I)I.
What is the InChIKey of (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide?
The InChIKey is XUTZLXBXELEPAT-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H3F3I3NO/c6-4(7,8)2(1-3(12)13)5(9,10)11/h1H,(H2,12,13)/b2-1+.
What are the key properties of (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide?
(E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide has a molecular weight of 530.79 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-triiodo-3-(trifluoromethyl)but-2-enamide is sourced from PubChem (CID 89438094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).