N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

C16H12F3N3O4 — CID 3457235

IUPACN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)NN=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)12-3-1-2-10(6-12)8-15(24)21-20-9-11-4-5-14(23)13(7-11)22(25)26/h1-7,9,23H,8H2,(H,21,24)
InChIKeyXAGQIVHFTFESDH-UHFFFAOYSA-N
MW367.28 g/mol
LogP3.01
Rot. Bonds5

About N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide

N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 3457235) has the molecular formula C16H12F3N3O4 and a molecular weight of 367.28 g/mol. Its IUPAC name is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID3457235
Molecular FormulaC16H12F3N3O4
Molecular Weight367.28 g/mol
Exact Mass367.08
IUPAC NameN-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cc1cccc(C(F)(F)F)c1)NN=Cc1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H12F3N3O4/c17-16(18,19)12-3-1-2-10(6-12)8-15(24)21-20-9-11-4-5-14(23)13(7-11)22(25)26/h1-7,9,23H,8H2,(H,21,24)
InChIKeyXAGQIVHFTFESDH-UHFFFAOYSA-N
XLogP3.01
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide (CID 3457235) is N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is O=C(Cc1cccc(C(F)(F)F)c1)NN=Cc1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is XAGQIVHFTFESDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O4/c17-16(18,19)12-3-1-2-10(6-12)8-15(24)21-20-9-11-4-5-14(23)13(7-11)22(25)26/h1-7,9,23H,8H2,(H,21,24).
What are the key properties of N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide?
N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 367.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxy-3-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 3457235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).