6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione

C14H15FN2O3 — CID 149281472

IUPAC6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione
SMILES[H]/N=C(\C(C)=O)C(=O)C(=CNc1ccc(C)cc1F)OC
InChIInChI=1S/C14H15FN2O3/c1-8-4-5-11(10(15)6-8)17-7-12(20-3)14(19)13(16)9(2)18/h4-7,16-17H,1-3H3/b12-7?,16-13+
InChIKeyXTAPEFYCGVKAIU-KUDOJORNSA-N
MW278.28 g/mol
LogP2.21
Rot. Bonds6

About 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione

6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione (PubChem CID 149281472) has the molecular formula C14H15FN2O3 and a molecular weight of 278.28 g/mol. Its IUPAC name is 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione.

Molecular Properties

Compound Name6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione
PubChem CID149281472
Molecular FormulaC14H15FN2O3
Molecular Weight278.28 g/mol
Exact Mass278.11
IUPAC Name6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione
SMILES[H]/N=C(\C(C)=O)C(=O)C(=CNc1ccc(C)cc1F)OC
InChIInChI=1S/C14H15FN2O3/c1-8-4-5-11(10(15)6-8)17-7-12(20-3)14(19)13(16)9(2)18/h4-7,16-17H,1-3H3/b12-7?,16-13+
InChIKeyXTAPEFYCGVKAIU-KUDOJORNSA-N
XLogP2.21
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione with MolForge

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Related Compounds

methyl 4-[(2-fluoro-4-methylphenyl)carbamoyl]benzoate
CID 26522804
ethane;methyl N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)carbamate
CID 176566890
2,2,3,3,3-pentafluoro-N-(2-fluoro-4-methylphenyl)propanamide
CID 114038112
methyl 2-(2,2-dicyanoethenylamino)-5-methylbenzoate
CID 168541208
2-(2-fluoro-4-methylanilino)-3-methoxypropanoic acid
CID 103236307
N-(2-fluoro-4-methylphenyl)propanamide
CID 60628124
N-(2-fluoro-4-methylphenyl)-2,2-dimethylpropanamide
CID 24898894
3,4,5-triethoxy-N-(2-fluoro-4-methylphenyl)benzamide
CID 26663505
(E)-N-(2-fluoro-4-methylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 26522932
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
N-(cyanomethyl)-2-(2-fluoro-4-methylanilino)acetamide
CID 28892313
(Z)-2-cyano-3-(2,4-difluoroanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108858027

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione?
The IUPAC name of 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione (CID 149281472) is 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione.
What is the SMILES notation for 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione?
The canonical SMILES for 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione is [H]/N=C(\C(C)=O)C(=O)C(=CNc1ccc(C)cc1F)OC.
What is the InChIKey of 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione?
The InChIKey is XTAPEFYCGVKAIU-KUDOJORNSA-N. The full InChI is InChI=1S/C14H15FN2O3/c1-8-4-5-11(10(15)6-8)17-7-12(20-3)14(19)13(16)9(2)18/h4-7,16-17H,1-3H3/b12-7?,16-13+.
What are the key properties of 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione?
6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione has a molecular weight of 278.28 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-methylanilino)-3-imino-5-methoxyhex-5-ene-2,4-dione is sourced from PubChem (CID 149281472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).