N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide

C17H14F3N3O5 — CID 40591844

IUPACN-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O5/c1-27-14-8-15(28-2)13(23(25)26)7-11(14)9-21-22-16(24)10-4-3-5-12(6-10)17(18,19)20/h3-9H,1-2H3,(H,22,24)/b21-9-
InChIKeyKCPNICAAZSYYQQ-NKVSQWTQSA-N
MW397.31 g/mol
LogP3.39
Rot. Bonds6

About N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide

N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 40591844) has the molecular formula C17H14F3N3O5 and a molecular weight of 397.31 g/mol. Its IUPAC name is N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
PubChem CID40591844
Molecular FormulaC17H14F3N3O5
Molecular Weight397.31 g/mol
Exact Mass397.09
IUPAC NameN-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
SMILESCOc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O5/c1-27-14-8-15(28-2)13(23(25)26)7-11(14)9-21-22-16(24)10-4-3-5-12(6-10)17(18,19)20/h3-9H,1-2H3,(H,22,24)/b21-9-
InChIKeyKCPNICAAZSYYQQ-NKVSQWTQSA-N
XLogP3.39
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 21211151
N-[(E)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 110506679
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137031731
N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3-nitrobenzamide
CID 94844855
N-[(E)-[5-chloro-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329491
N-[[1-(2-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(trifluoromethyl)benzamide
CID 1286043
4-ethoxy-3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126310200
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3-methoxy-N-[(E)-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]-4-prop-2-enoxybenzamide
CID 126311892
4-bromo-N-[(Z)-[5-methoxy-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 98096455
N-[(Z)-(2-methoxy-4-piperidin-1-ylphenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 126246937
N-[(Z)-(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide
CID 137080586

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 40591844) is N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide is COc1cc(OC)c([N+](=O)[O-])cc1/C=N\NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
The InChIKey is KCPNICAAZSYYQQ-NKVSQWTQSA-N. The full InChI is InChI=1S/C17H14F3N3O5/c1-27-14-8-15(28-2)13(23(25)26)7-11(14)9-21-22-16(24)10-4-3-5-12(6-10)17(18,19)20/h3-9H,1-2H3,(H,22,24)/b21-9-.
What are the key properties of N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide?
N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 397.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(2,4-dimethoxy-5-nitrophenyl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 40591844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).