(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide

C14H15F4IN2O2 — CID 155699496

IUPAC(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide
SMILESCNC(=O)/C(I)=C(/C)N(C=O)CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C14H15F4IN2O2/c1-8(12(19)13(23)20-2)21(7-22)6-9-10(14(16,17)18)4-3-5-11(9)15/h4,7H,3,5-6H2,1-2H3,(H,20,23)/b12-8+
InChIKeyPGNCLOQFRPEQOJ-XYOKQWHBSA-N
MW446.18 g/mol
LogP3.36
Rot. Bonds5

About (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide

(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide (PubChem CID 155699496) has the molecular formula C14H15F4IN2O2 and a molecular weight of 446.18 g/mol. Its IUPAC name is (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide
PubChem CID155699496
Molecular FormulaC14H15F4IN2O2
Molecular Weight446.18 g/mol
Exact Mass446.01
IUPAC Name(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide
SMILESCNC(=O)/C(I)=C(/C)N(C=O)CC1=C(F)CCC=C1C(F)(F)F
InChIInChI=1S/C14H15F4IN2O2/c1-8(12(19)13(23)20-2)21(7-22)6-9-10(14(16,17)18)4-3-5-11(9)15/h4,7H,3,5-6H2,1-2H3,(H,20,23)/b12-8+
InChIKeyPGNCLOQFRPEQOJ-XYOKQWHBSA-N
XLogP3.36
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5-methyl-7-(trifluoroacetyl)-6,7,8,9-tetrahydro-5H-pyrido[2,3-d]azepin-2-ol
CID 23654195
(Z)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-N-methylbut-2-enamide
CID 155699504

Frequently Asked Questions

What is the IUPAC name of (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide?
The IUPAC name of (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide (CID 155699496) is (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide.
What is the SMILES notation for (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide?
The canonical SMILES for (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide is CNC(=O)/C(I)=C(/C)N(C=O)CC1=C(F)CCC=C1C(F)(F)F.
What is the InChIKey of (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide?
The InChIKey is PGNCLOQFRPEQOJ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H15F4IN2O2/c1-8(12(19)13(23)20-2)21(7-22)6-9-10(14(16,17)18)4-3-5-11(9)15/h4,7H,3,5-6H2,1-2H3,(H,20,23)/b12-8+.
What are the key properties of (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide?
(E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide has a molecular weight of 446.18 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[[2-fluoro-6-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl-formylamino]-2-iodo-N-methylbut-2-enamide is sourced from PubChem (CID 155699496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).