(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide

C18H16F2N2O2 — CID 71246699

IUPAC(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
SMILESCc1ccc(/C(C(N)=O)=C(\C(N)=O)c2ccc(C)c(F)c2)cc1F
InChIInChI=1S/C18H16F2N2O2/c1-9-3-5-11(7-13(9)19)15(17(21)23)16(18(22)24)12-6-4-10(2)14(20)8-12/h3-8H,1-2H3,(H2,21,23)(H2,22,24)/b16-15+
InChIKeyRPORQXILRNFCST-FOCLMDBBSA-N
MW330.33 g/mol
LogP2.46
Rot. Bonds4

About (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide

(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide (PubChem CID 71246699) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
PubChem CID71246699
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide
SMILESCc1ccc(/C(C(N)=O)=C(\C(N)=O)c2ccc(C)c(F)c2)cc1F
InChIInChI=1S/C18H16F2N2O2/c1-9-3-5-11(7-13(9)19)15(17(21)23)16(18(22)24)12-6-4-10(2)14(20)8-12/h3-8H,1-2H3,(H2,21,23)(H2,22,24)/b16-15+
InChIKeyRPORQXILRNFCST-FOCLMDBBSA-N
XLogP2.46
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide 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

3-fluoro-4-methyl-N-oxobenzamide
CID 126760596
1-(3-fluoro-4-methylphenyl)ethenamine
CID 129060192
2,2,2-trifluoro-1-(3-fluoro-4-methylphenyl)ethanone
CID 2759044
(3-fluoro-4-methylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337574
(3,4-difluorophenyl)-(3,4-dimethylphenyl)methanone
CID 583629
3,3,3-trifluoro-1-(3-fluoro-4-methylphenyl)-2-(trifluoromethyl)propan-1-one
CID 107129942
(2,5-dimethylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 43337276
(3-chloro-4-fluorophenyl)-(3-fluoro-4-methylphenyl)methanone
CID 113254895
4-amino-1-(3-fluoro-4-methylphenyl)pentan-1-one
CID 107129738
3-fluoro-N-(2-methoxyethoxy)-4-methylbenzamide
CID 79672875
ethyl 2-fluoro-3-(3-fluoro-4-methylphenyl)-3-oxopropanoate
CID 88642220
2-(4-aminophenyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 107129670

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide?
The IUPAC name of (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide (CID 71246699) is (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide.
What is the SMILES notation for (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide?
The canonical SMILES for (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide is Cc1ccc(/C(C(N)=O)=C(\C(N)=O)c2ccc(C)c(F)c2)cc1F.
What is the InChIKey of (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide?
The InChIKey is RPORQXILRNFCST-FOCLMDBBSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-9-3-5-11(7-13(9)19)15(17(21)23)16(18(22)24)12-6-4-10(2)14(20)8-12/h3-8H,1-2H3,(H2,21,23)(H2,22,24)/b16-15+.
What are the key properties of (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide?
(E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide has a molecular weight of 330.33 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-bis(3-fluoro-4-methylphenyl)but-2-enediamide is sourced from PubChem (CID 71246699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).