(2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine

C21H25ClF2N2O — CID 123579278

IUPAC(2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine
SMILESCC1C/C(c2cc(F)ncc2Cl)=C\C=C(F)/C(=N/CC2CCOCC2)C1C
InChIInChI=1S/C21H25ClF2N2O/c1-13-9-16(17-10-20(24)25-12-18(17)22)3-4-19(23)21(14(13)2)26-11-15-5-7-27-8-6-15/h3-4,10,12-15H,5-9,11H2,1-2H3/b16-3+,19-4+,26-21+
InChIKeyUZOLCJXJHJLFLY-GMHKAZTKSA-N
MW394.89 g/mol
LogP5.65
Rot. Bonds3

About (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine

(2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine (PubChem CID 123579278) has the molecular formula C21H25ClF2N2O and a molecular weight of 394.89 g/mol. Its IUPAC name is (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine
PubChem CID123579278
Molecular FormulaC21H25ClF2N2O
Molecular Weight394.89 g/mol
Exact Mass394.16
IUPAC Name(2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine
SMILESCC1C/C(c2cc(F)ncc2Cl)=C\C=C(F)/C(=N/CC2CCOCC2)C1C
InChIInChI=1S/C21H25ClF2N2O/c1-13-9-16(17-10-20(24)25-12-18(17)22)3-4-19(23)21(14(13)2)26-11-15-5-7-27-8-6-15/h3-4,10,12-15H,5-9,11H2,1-2H3/b16-3+,19-4+,26-21+
InChIKeyUZOLCJXJHJLFLY-GMHKAZTKSA-N
XLogP5.65
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.89
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine with MolForge

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Launch Full Analysis

Related Compounds

4-(6-chloro-3-pyridinyl)-3-[(6-chloro-3-pyridinyl)methyl]-2-butanone O-methyloxime
CID 9657439
N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]oxan-4-amine
CID 153338555
N-[2-[4-(3-chloro-5-fluoro-2-pyridinyl)cyclohexyl]ethyl]-4-methyloxan-4-amine
CID 153338617
4-chloro-2-[(E)-1-cyclopropyl-2-methoxyethenyl]-3-(difluoromethyl)pyridine
CID 18629342
2-(4-Chloro-3-fluorophenyl)-5-[4-(2-methoxyethyl)cyclohexyl]pyridine
CID 20084082
1-(2-chloro-4-fluorophenyl)-N-(oxan-2-yloxy)-2-pyridin-3-ylethanimine
CID 54108547
1-(2-chloro-4-fluorophenyl)-N-(methoxymethoxy)-2-pyridin-3-ylpropan-1-imine
CID 54298188
1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine
CID 54360504
2-Chloro-3-(4-fluorotetrahydro-2H-pyran-4-YL)pyridine
CID 59327013
3-(5-chloro-2-fluoropyridin-4-yl)-5-fluoro-N-((tetrahydro-2H-pyran-4-yl)methyl)aniline
CID 67033472
[3-(5-Chloro-2-fluoro-pyridin-4-yl)-4-fluoro-phenyl]-(tetrahydro-pyran-4-ylmethyl)-carbamic acid tert-butyl ester
CID 67033583
[3-(5-Chloro-2-fluoro-pyridin-4-yl)-phenyl]-(tetrahydro-pyran-4-ylmethyl)-carbamic acid tert-butyl ester
CID 67034552

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine?
The IUPAC name of (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine (CID 123579278) is (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine.
What is the SMILES notation for (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine?
The canonical SMILES for (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine is CC1C/C(c2cc(F)ncc2Cl)=C\C=C(F)/C(=N/CC2CCOCC2)C1C.
What is the InChIKey of (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine?
The InChIKey is UZOLCJXJHJLFLY-GMHKAZTKSA-N. The full InChI is InChI=1S/C21H25ClF2N2O/c1-13-9-16(17-10-20(24)25-12-18(17)22)3-4-19(23)21(14(13)2)26-11-15-5-7-27-8-6-15/h3-4,10,12-15H,5-9,11H2,1-2H3/b16-3+,19-4+,26-21+.
What are the key properties of (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine?
(2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine has a molecular weight of 394.89 g/mol, XLogP of 5.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(5-chloro-2-fluoro-4-pyridinyl)-2-fluoro-7,8-dimethyl-N-(oxan-4-ylmethyl)cycloocta-2,4-dien-1-imine is sourced from PubChem (CID 123579278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).