(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid

C7H9F2NO2 — CID 155718657

IUPAC(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid
SMILESC/N=C(/C=C(\C)C(=O)O)C(F)F
InChIInChI=1S/C7H9F2NO2/c1-4(7(11)12)3-5(10-2)6(8)9/h3,6H,1-2H3,(H,11,12)/b4-3+,10-5-
InChIKeyNDOWFMGMEBRJMB-STMOGGTPSA-N
MW177.15 g/mol
LogP1.35
Rot. Bonds3

About (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid

(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid (PubChem CID 155718657) has the molecular formula C7H9F2NO2 and a molecular weight of 177.15 g/mol. Its IUPAC name is (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid.

Molecular Properties

Compound Name(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid
PubChem CID155718657
Molecular FormulaC7H9F2NO2
Molecular Weight177.15 g/mol
Exact Mass177.06
IUPAC Name(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid
SMILESC/N=C(/C=C(\C)C(=O)O)C(F)F
InChIInChI=1S/C7H9F2NO2/c1-4(7(11)12)3-5(10-2)6(8)9/h3,6H,1-2H3,(H,11,12)/b4-3+,10-5-
InChIKeyNDOWFMGMEBRJMB-STMOGGTPSA-N
XLogP1.35
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.15
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid 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

(2E)-2-ethylidene-5,5,5-trifluoro-3-methyliminopentanoic acid
CID 132226950
(E)-5,5,5-trifluoro-4-imino-2-methylpent-2-enoic acid
CID 155107574
3-methyl-7-(trifluoromethyl)-2H-azepine-5-carboxylic acid
CID 155280877
(E)-4,4-difluoro-3-[[(3Z,5Z)-hepta-3,5-dien-2-ylidene]amino]-2-methylbut-2-enoic acid
CID 156160185
5-(trifluoromethyl)-2H-pyrrole-3-carboxylic acid
CID 159394197
(E)-2-ethenyl-5,5,5-trifluoro-4-methyliminopent-2-enoic acid
CID 162685803
(E)-2-methyl-4-prop-1-en-2-yliminopent-2-enoic acid
CID 132236724
(E)-4-ethylimino-2-methylpent-2-enoic acid
CID 138509535
ethane;(E)-2-methyl-4-propan-2-yliminopent-2-enoic acid
CID 144975748
(E)-2-(C,N-dimethylcarbonimidoyl)pent-2-enoic acid
CID 145152798
(E)-2-ethenyl-4-methyliminopent-2-enoic acid
CID 145592912
(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid;2-methylbutane
CID 155718656

Frequently Asked Questions

What is the IUPAC name of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid?
The IUPAC name of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid (CID 155718657) is (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid.
What is the SMILES notation for (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid?
The canonical SMILES for (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid is C/N=C(/C=C(\C)C(=O)O)C(F)F.
What is the InChIKey of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid?
The InChIKey is NDOWFMGMEBRJMB-STMOGGTPSA-N. The full InChI is InChI=1S/C7H9F2NO2/c1-4(7(11)12)3-5(10-2)6(8)9/h3,6H,1-2H3,(H,11,12)/b4-3+,10-5-.
What are the key properties of (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid?
(E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid has a molecular weight of 177.15 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-difluoro-2-methyl-4-methyliminopent-2-enoic acid is sourced from PubChem (CID 155718657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).