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

C18H15ClF3N3O3 — CID 135900963

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(O)cc1
InChIInChI=1S/C18H15ClF3N3O3/c19-14-6-3-12(18(20,21)22)9-15(14)24-16(27)7-8-17(28)25-23-10-11-1-4-13(26)5-2-11/h1-6,9-10,26H,7-8H2,(H,24,27)(H,25,28)/b23-10-
InChIKeyXWYXMGOFIXCOBO-RMORIDSASA-N
MW413.78 g/mol
LogP3.93
Rot. Bonds6

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide (PubChem CID 135900963) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
PubChem CID135900963
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(O)cc1
InChIInChI=1S/C18H15ClF3N3O3/c19-14-6-3-12(18(20,21)22)9-15(14)24-16(27)7-8-17(28)25-23-10-11-1-4-13(26)5-2-11/h1-6,9-10,26H,7-8H2,(H,24,27)(H,25,28)/b23-10-
InChIKeyXWYXMGOFIXCOBO-RMORIDSASA-N
XLogP3.93
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide (CID 135900963) is N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)Nc1cc(C(F)(F)F)ccc1Cl)N/N=C\c1ccc(O)cc1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide?
The InChIKey is XWYXMGOFIXCOBO-RMORIDSASA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c19-14-6-3-12(18(20,21)22)9-15(14)24-16(27)7-8-17(28)25-23-10-11-1-4-13(26)5-2-11/h1-6,9-10,26H,7-8H2,(H,24,27)(H,25,28)/b23-10-.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 413.78 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135900963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).