N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide

C17H13Cl2F3N2O2 — CID 137104459

IUPACN-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=NNC(=O)Cc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C17H13Cl2F3N2O2/c1-9(13-7-12(18)8-14(19)16(13)26)23-24-15(25)6-10-2-4-11(5-3-10)17(20,21)22/h2-5,7-8,26H,6H2,1H3,(H,24,25)
InChIKeyOTZHMGWDMCTCSH-UHFFFAOYSA-N
MW405.20 g/mol
LogP4.80
Rot. Bonds4

About N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide

N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 137104459) has the molecular formula C17H13Cl2F3N2O2 and a molecular weight of 405.20 g/mol. Its IUPAC name is N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID137104459
Molecular FormulaC17H13Cl2F3N2O2
Molecular Weight405.20 g/mol
Exact Mass404.03
IUPAC NameN-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide
SMILESCC(=NNC(=O)Cc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C17H13Cl2F3N2O2/c1-9(13-7-12(18)8-14(19)16(13)26)23-24-15(25)6-10-2-4-11(5-3-10)17(20,21)22/h2-5,7-8,26H,6H2,1H3,(H,24,25)
InChIKeyOTZHMGWDMCTCSH-UHFFFAOYSA-N
XLogP4.80
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.20
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 135676383
N-[(Z)-1-(2,5-dichlorophenyl)ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7428850
4-chloro-N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]benzamide
CID 3299264
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 4258714
1-[(Z)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 135854175
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-hydroxy-3-methylbenzamide
CID 137138457
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(4-methoxyanilino)acetamide
CID 135612298
2-(4-chlorophenyl)-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 135531709
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-4-[(4-ethoxyphenoxy)methyl]benzamide
CID 135842175
[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]thiourea
CID 2803900
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-methylfuran-3-carboxamide
CID 137031048
N-[(E)-1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-(2-nitrophenoxy)acetamide
CID 135811597

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide (CID 137104459) is N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide is CC(=NNC(=O)Cc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is OTZHMGWDMCTCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2F3N2O2/c1-9(13-7-12(18)8-14(19)16(13)26)23-24-15(25)6-10-2-4-11(5-3-10)17(20,21)22/h2-5,7-8,26H,6H2,1H3,(H,24,25).
What are the key properties of N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide?
N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 405.20 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichloro-2-hydroxyphenyl)ethylideneamino]-2-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 137104459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).