methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate

C10H8F3N3O2 — CID 7472588

IUPACmethyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate
SMILES[H]/N=C(\C)C(C(=O)OC)C(=C(C#N)C#N)C(F)(F)F
InChIInChI=1S/C10H8F3N3O2/c1-5(16)7(9(17)18-2)8(10(11,12)13)6(3-14)4-15/h7,16H,1-2H3/b16-5+
InChIKeyZCPFUVLXXRSUPB-FZSIALSZSA-N
MW259.19 g/mol
LogP1.72
Rot. Bonds3

About methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate

methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate (PubChem CID 7472588) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate
PubChem CID7472588
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Namemethyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate
SMILES[H]/N=C(\C)C(C(=O)OC)C(=C(C#N)C#N)C(F)(F)F
InChIInChI=1S/C10H8F3N3O2/c1-5(16)7(9(17)18-2)8(10(11,12)13)6(3-14)4-15/h7,16H,1-2H3/b16-5+
InChIKeyZCPFUVLXXRSUPB-FZSIALSZSA-N
XLogP1.72
TPSA97.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2,4,4,4-tetrafluoro-3-iminobutanoate
CID 57150975
2-(1,1,1,3,3-pentafluoropropan-2-ylidene)propanedinitrile
CID 118589404
methyl 2,2-dicyanoacetate
CID 10931428
propan-2-yl 3-imino-2-(trifluoromethyl)butanoate
CID 54144597
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494
methyl (2S)-2-amino-3,3-difluoropentanoate
CID 131230044
methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate
CID 134907495
methyl (2R,3R)-3-cyano-4-imino-2-[(4-methylbenzoyl)amino]-2-(trifluoromethyl)pentanoate
CID 7289973
methyl 2-acetyl-3-imino-4-[4-(trifluoromethoxy)phenyl]butanoate
CID 123486301
methyl (2S)-3,3,3-trifluoro-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 56845696
methyl 2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 174483171
methyl 2,3,3,4,4-pentafluorobutanoate
CID 20600114

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate?
The IUPAC name of methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate (CID 7472588) is methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate.
What is the SMILES notation for methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate?
The canonical SMILES for methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate is [H]/N=C(\C)C(C(=O)OC)C(=C(C#N)C#N)C(F)(F)F.
What is the InChIKey of methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate?
The InChIKey is ZCPFUVLXXRSUPB-FZSIALSZSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c1-5(16)7(9(17)18-2)8(10(11,12)13)6(3-14)4-15/h7,16H,1-2H3/b16-5+.
What are the key properties of methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate?
methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate has a molecular weight of 259.19 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dicyano-2-ethanimidoyl-3-(trifluoromethyl)but-3-enoate is sourced from PubChem (CID 7472588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).