4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide

C17H23F3N2O — CID 123293767

IUPAC4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide
SMILESC=C(CC)C(F)=CC(NC(=O)C(CF)=C(F)/C=N/CC)=C(C)C
InChIInChI=1S/C17H23F3N2O/c1-6-12(5)14(19)8-16(11(3)4)22-17(23)13(9-18)15(20)10-21-7-2/h8,10H,5-7,9H2,1-4H3,(H,22,23)/b14-8?,15-13?,21-10+
InChIKeyHCNCNOBCKFFXQO-NXUQADERSA-N
MW328.38 g/mol
LogP4.50
Rot. Bonds8

About 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide

4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide (PubChem CID 123293767) has the molecular formula C17H23F3N2O and a molecular weight of 328.38 g/mol. Its IUPAC name is 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide.

Molecular Properties

Compound Name4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide
PubChem CID123293767
Molecular FormulaC17H23F3N2O
Molecular Weight328.38 g/mol
Exact Mass328.18
IUPAC Name4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide
SMILESC=C(CC)C(F)=CC(NC(=O)C(CF)=C(F)/C=N/CC)=C(C)C
InChIInChI=1S/C17H23F3N2O/c1-6-12(5)14(19)8-16(11(3)4)22-17(23)13(9-18)15(20)10-21-7-2/h8,10H,5-7,9H2,1-4H3,(H,22,23)/b14-8?,15-13?,21-10+
InChIKeyHCNCNOBCKFFXQO-NXUQADERSA-N
XLogP4.50
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 54.50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(3E,5Z,6E,7Z)-5,6-bis(prop-2-enylidene)deca-1,3,7,9-tetraen-4-yl]-2-ethenyl-4,4-difluoro-3-(prop-2-enylideneamino)but-2-enamide
CID 137433638
(3Z,4Z,7E)-3-ethylidene-7-[(E)-2-fluoroprop-1-enyl]-5-methyl-6-methylidene-N-[(2E,4E,6Z)-5-methyl-6-(prop-2-enylideneamino)octa-2,4,6-trien-2-yl]deca-4,7,9-trienamide
CID 144049214
N-(4-chloropenta-1,3-dien-2-yl)-2-(methyliminomethyl)hex-2-enamide
CID 123557280
4-ethyl-3-methanimidoyl-6-methyl-1H-pyridin-2-one
CID 137078769
N-[(3Z,5E)-5-[(E)-1-(prop-2-enylideneamino)prop-1-en-2-yl]hepta-1,3,5-trien-2-yl]propanamide
CID 167075098
(E)-3-amino-N-[(3Z,5Z,7Z)-6-ethyl-3-methylnona-3,5,7-trien-4-yl]-2-(methyliminomethyl)prop-2-enamide
CID 167446867
(2E,4Z)-N-[(2E,4Z,6E,7E,9E)-10-acetamido-7-ethenyl-6-ethylideneundeca-2,4,7,9-tetraen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690720
(2E,4Z)-N-[(3E,5E,7E,9E)-10-acetamido-6,7-bis(ethenyl)dodeca-1,3,5,7,9,11-hexaen-3-yl]-2-(methyliminomethyl)hexa-2,4-dienamide
CID 169690736
5-methyl-N-[(E)-pent-2-en-2-yl]-2H-pyridin-2-ide-4-carboxamide;rhenium
CID 171513057

Frequently Asked Questions

What is the IUPAC name of 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide?
The IUPAC name of 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide (CID 123293767) is 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide.
What is the SMILES notation for 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide?
The canonical SMILES for 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide is C=C(CC)C(F)=CC(NC(=O)C(CF)=C(F)/C=N/CC)=C(C)C.
What is the InChIKey of 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide?
The InChIKey is HCNCNOBCKFFXQO-NXUQADERSA-N. The full InChI is InChI=1S/C17H23F3N2O/c1-6-12(5)14(19)8-16(11(3)4)22-17(23)13(9-18)15(20)10-21-7-2/h8,10H,5-7,9H2,1-4H3,(H,22,23)/b14-8?,15-13?,21-10+.
What are the key properties of 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide?
4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide has a molecular weight of 328.38 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylimino-3-fluoro-2-(fluoromethyl)-N-(5-fluoro-2-methyl-6-methylideneocta-2,4-dien-3-yl)but-2-enamide is sourced from PubChem (CID 123293767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).