N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide

C18H13Cl3F3N3O2 — CID 6277415

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3F3N3O2/c19-12-3-1-10(14(21)8-12)9-25-27-17(29)6-5-16(28)26-15-7-11(18(22,23)24)2-4-13(15)20/h1-4,7-9H,5-6H2,(H,26,28)(H,27,29)/b25-9-
InChIKeyPCGHYYUCFSSOED-MWYAZZEHSA-N
MW466.67 g/mol
LogP5.53
Rot. Bonds6

About N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide (PubChem CID 6277415) has the molecular formula C18H13Cl3F3N3O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
PubChem CID6277415
Molecular FormulaC18H13Cl3F3N3O2
Molecular Weight466.67 g/mol
Exact Mass465.00
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H13Cl3F3N3O2/c19-12-3-1-10(14(21)8-12)9-25-27-17(29)6-5-16(28)26-15-7-11(18(22,23)24)2-4-13(15)20/h1-4,7-9H,5-6H2,(H,26,28)(H,27,29)/b25-9-
InChIKeyPCGHYYUCFSSOED-MWYAZZEHSA-N
XLogP5.53
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(2,4-dichlorophenyl)methylideneamino]oxamide
CID 5086061
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(E)-pyridin-3-ylmethylideneamino]butanediamide
CID 35796779
N,N'-bis[(2,4-dichlorophenyl)methylideneamino]octanediamide
CID 4154213
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N-(3-chloro-2-methylphenyl)-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide
CID 6115400
N-(2,5-dichlorophenyl)-3-[4-(trifluoromethyl)anilino]propanamide
CID 109040864
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-chloroanilino)-4-oxobutanoate
CID 17257992
N'-[(4-bromophenyl)methylideneamino]-N-(2,5-dichlorophenyl)butanediamide
CID 3944050
N-(2,5-dichlorophenyl)-N'-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]butanediamide
CID 135567726
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-fluoroanilino)propanamide
CID 109037746
N-[(2,4-dichlorophenyl)methylideneamino]-3-morpholin-4-ium-4-ylpropanamide
CID 4744533
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide (CID 6277415) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide?
The InChIKey is PCGHYYUCFSSOED-MWYAZZEHSA-N. The full InChI is InChI=1S/C18H13Cl3F3N3O2/c19-12-3-1-10(14(21)8-12)9-25-27-17(29)6-5-16(28)26-15-7-11(18(22,23)24)2-4-13(15)20/h1-4,7-9H,5-6H2,(H,26,28)(H,27,29)/b25-9-.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide has a molecular weight of 466.67 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]butanediamide is sourced from PubChem (CID 6277415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).