ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate

C8H9AlF3N3O2 — CID 152811733

IUPACethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(C(\C#N)=N/N[AlH2])/C(F)(F)F
InChIInChI=1S/C8H8F3N3O2.Al.2H/c1-2-16-7(15)3-5(8(9,10)11)6(4-12)14-13;;;/h3H,2H2,1H3,(H2,13,15);;;/q;+1;;/p-1
InChIKeySRHNBWHDEKKDDN-UHFFFAOYSA-M
MW263.15 g/mol
LogP0.06
Rot. Bonds4

About ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate

ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate (PubChem CID 152811733) has the molecular formula C8H9AlF3N3O2 and a molecular weight of 263.15 g/mol. Its IUPAC name is ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate
PubChem CID152811733
Molecular FormulaC8H9AlF3N3O2
Molecular Weight263.15 g/mol
Exact Mass263.05
IUPAC Nameethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(C(\C#N)=N/N[AlH2])/C(F)(F)F
InChIInChI=1S/C8H8F3N3O2.Al.2H/c1-2-16-7(15)3-5(8(9,10)11)6(4-12)14-13;;;/h3H,2H2,1H3,(H2,13,15);;;/q;+1;;/p-1
InChIKeySRHNBWHDEKKDDN-UHFFFAOYSA-M
XLogP0.06
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.15
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-6-methyl-4-oxo-3-(trifluoromethyl)hepta-2,5-dienoate
CID 11196021
ethyl (E)-3-cyanobut-2-enoate
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ethyl (Z)-4,4,4-trifluoro-3-iodobut-2-enoate
CID 10870101
ethyl 3-(trifluoromethyl)pent-2-enoate
CID 76705621
ethyl (E,4E)-4-(alumanylhydrazinylidene)-2-methyl-3-(trifluoromethyl)pent-2-enoate
CID 172923956
ethyl 3-amino-4,4-difluoropent-2-enoate
CID 129278751
ethyl (Z)-3-bromo-3-fluoroprop-2-enoate
CID 15497380
ethyl (Z)-3-[(E)-(carbamoylhydrazinylidene)methyl]-4,4,4-trifluorobut-2-enoate
CID 59939867
copper;ethyl (Z)-4,4,4-trichloro-3-hydroxybut-2-enoate
CID 58773958
ethyl (E)-3-cyano-3-(4-methylphenyl)prop-2-enoate
CID 6373114
ethyl (Z)-5-chloro-4,4-bis(chloromethyl)-3-(trifluoromethyl)pent-2-enoate
CID 89438203
ethyl 3-cyano-3-(4-hydroxyphenyl)prop-2-enoate
CID 139577862

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate?
The IUPAC name of ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate (CID 152811733) is ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(C(\C#N)=N/N[AlH2])/C(F)(F)F.
What is the InChIKey of ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate?
The InChIKey is SRHNBWHDEKKDDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H8F3N3O2.Al.2H/c1-2-16-7(15)3-5(8(9,10)11)6(4-12)14-13;;;/h3H,2H2,1H3,(H2,13,15);;;/q;+1;;/p-1.
What are the key properties of ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate?
ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate has a molecular weight of 263.15 g/mol, XLogP of 0.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(E)-N-(alumanylamino)-C-cyanocarbonimidoyl]-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 152811733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).