N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane

C19H20ClF3N4O — CID 142147279

IUPACN'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane
SMILESC=N/C(=N\C(=C/CC(F)F)Nc1cc(Cl)ccc1OC)c1cccnc1.CF
InChIInChI=1S/C18H17ClF2N4O.CH3F/c1-22-18(12-4-3-9-23-11-12)25-17(8-7-16(20)21)24-14-10-13(19)5-6-15(14)26-2;1-2/h3-6,8-11,16,24H,1,7H2,2H3;1H3/b17-8-,25-18-;
InChIKeySEDYGKSWVGRBTR-PPEBZTKQSA-N
MW412.84 g/mol
LogP5.39
Rot. Bonds7

About N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane

N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane (PubChem CID 142147279) has the molecular formula C19H20ClF3N4O and a molecular weight of 412.84 g/mol. Its IUPAC name is N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane.

Molecular Properties

Compound NameN'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane
PubChem CID142147279
Molecular FormulaC19H20ClF3N4O
Molecular Weight412.84 g/mol
Exact Mass412.13
IUPAC NameN'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane
SMILESC=N/C(=N\C(=C/CC(F)F)Nc1cc(Cl)ccc1OC)c1cccnc1.CF
InChIInChI=1S/C18H17ClF2N4O.CH3F/c1-22-18(12-4-3-9-23-11-12)25-17(8-7-16(20)21)24-14-10-13(19)5-6-15(14)26-2;1-2/h3-6,8-11,16,24H,1,7H2,2H3;1H3/b17-8-,25-18-;
InChIKeySEDYGKSWVGRBTR-PPEBZTKQSA-N
XLogP5.39
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.84
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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N-[(5-chloro-2-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
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N-(5-chloro-2-methoxyphenyl)-2-(dimethylamino)-2-pyridin-3-ylacetamide
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5-chloro-N-(3-methoxy-4-methylphenyl)-2-methyl-N'-(1-pyridin-3-ylethenyl)benzenecarboximidamide
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5-N-tert-butyl-3-N-(5-chloro-2-methoxyphenyl)pyridine-3,5-dicarboxamide
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1-(3-chloro-4-methoxyphenyl)-3-pyridin-3-ylpropane-1,3-dione
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5-N-(5-chloro-2-methoxyphenyl)-3-N-(4-fluorophenyl)pyridine-3,5-dicarboxamide
CID 109108726
(Z)-N-(5-acetamido-2-methoxyphenyl)-3-amino-3-(methylideneamino)-2-(1-pyridin-3-ylethylideneamino)prop-2-enamide
CID 135270152
N-(2,5-dichloro-4-methoxyphenyl)pyridine-3-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane?
The IUPAC name of N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane (CID 142147279) is N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane.
What is the SMILES notation for N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane?
The canonical SMILES for N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane is C=N/C(=N\C(=C/CC(F)F)Nc1cc(Cl)ccc1OC)c1cccnc1.CF.
What is the InChIKey of N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane?
The InChIKey is SEDYGKSWVGRBTR-PPEBZTKQSA-N. The full InChI is InChI=1S/C18H17ClF2N4O.CH3F/c1-22-18(12-4-3-9-23-11-12)25-17(8-7-16(20)21)24-14-10-13(19)5-6-15(14)26-2;1-2/h3-6,8-11,16,24H,1,7H2,2H3;1H3/b17-8-,25-18-;.
What are the key properties of N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane?
N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane has a molecular weight of 412.84 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-(5-chloro-2-methoxyanilino)-4,4-difluorobut-1-enyl]-N-methylidenepyridine-3-carboximidamide;fluoromethane is sourced from PubChem (CID 142147279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).