5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide

C21H16Cl2FN3 — CID 89348126

IUPAC5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide
SMILESC=C(N/C(=N\c1ccc(Cl)cc1F)c1cc(Cl)ccc1C)c1cccnc1
InChIInChI=1S/C21H16Cl2FN3/c1-13-5-6-16(22)10-18(13)21(26-14(2)15-4-3-9-25-12-15)27-20-8-7-17(23)11-19(20)24/h3-12H,2H2,1H3,(H,26,27)
InChIKeyHNGLYUZETSHFHC-UHFFFAOYSA-N
MW400.28 g/mol
LogP6.17
Rot. Bonds4

About 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide

5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide (PubChem CID 89348126) has the molecular formula C21H16Cl2FN3 and a molecular weight of 400.28 g/mol. Its IUPAC name is 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide.

Molecular Properties

Compound Name5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide
PubChem CID89348126
Molecular FormulaC21H16Cl2FN3
Molecular Weight400.28 g/mol
Exact Mass399.07
IUPAC Name5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide
SMILESC=C(N/C(=N\c1ccc(Cl)cc1F)c1cc(Cl)ccc1C)c1cccnc1
InChIInChI=1S/C21H16Cl2FN3/c1-13-5-6-16(22)10-18(13)21(26-14(2)15-4-3-9-25-12-15)27-20-8-7-17(23)11-19(20)24/h3-12H,2H2,1H3,(H,26,27)
InChIKeyHNGLYUZETSHFHC-UHFFFAOYSA-N
XLogP6.17
TPSA37.28 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.28
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

5-chloro-N-(3-methoxy-4-methylphenyl)-2-methyl-N'-(1-pyridin-3-ylethenyl)benzenecarboximidamide
CID 89347951
N',2-dimethyl-N-(1-pyridin-3-ylethenyl)-5-[4-(2-pyrrol-1-ylethoxy)phenyl]benzenecarboximidamide
CID 135128139
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]pyridine-3-carboxamide
CID 6216886
(Z)-3-chloro-3-(2,6-difluoro-3-methylphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 82814758
3-(4-chloro-2-methylphenyl)pyridine
CID 46317046
N'-(4-chloro-2-fluorophenyl)benzenecarboximidamide
CID 63177544
N-[(Z)-1-(2,4-dichlorophenyl)propylideneamino]pyridine-3-carboxamide
CID 6073439
N-[3-[(5-chloro-2-fluorobenzoyl)amino]phenyl]pyridine-3-carboxamide
CID 39188175
2-(4-chloro-2-fluorophenyl)-1-pyridin-3-ylethanone
CID 114853626
3-[3-(2,4-dichlorophenyl)but-1-en-2-yl]pyridine
CID 19817057
[4-chloro-2-(difluoromethyl)phenyl]-pyridin-3-ylmethanone
CID 134622134
bis(N-methylpyridine-3-carboximidoyl chloride);dihydroiodide
CID 173104208

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide?
The IUPAC name of 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide (CID 89348126) is 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide.
What is the SMILES notation for 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide?
The canonical SMILES for 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide is C=C(N/C(=N\c1ccc(Cl)cc1F)c1cc(Cl)ccc1C)c1cccnc1.
What is the InChIKey of 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide?
The InChIKey is HNGLYUZETSHFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN3/c1-13-5-6-16(22)10-18(13)21(26-14(2)15-4-3-9-25-12-15)27-20-8-7-17(23)11-19(20)24/h3-12H,2H2,1H3,(H,26,27).
What are the key properties of 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide?
5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide has a molecular weight of 400.28 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N'-(4-chloro-2-fluorophenyl)-2-methyl-N-(1-pyridin-3-ylethenyl)benzenecarboximidamide is sourced from PubChem (CID 89348126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).