N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline

C16H16FN3O4 — CID 110840825

IUPACN-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
SMILESCCOc1cc(C=NNc2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16FN3O4/c1-3-24-16-8-11(14(20(21)22)9-15(16)23-2)10-18-19-13-6-4-12(17)5-7-13/h4-10,19H,3H2,1-2H3
InChIKeyQMNMGKSNKXONEW-UHFFFAOYSA-N
MW333.32 g/mol
LogP3.59
Rot. Bonds7

About N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline

N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline (PubChem CID 110840825) has the molecular formula C16H16FN3O4 and a molecular weight of 333.32 g/mol. Its IUPAC name is N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline.

Molecular Properties

Compound NameN-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
PubChem CID110840825
Molecular FormulaC16H16FN3O4
Molecular Weight333.32 g/mol
Exact Mass333.11
IUPAC NameN-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
SMILESCCOc1cc(C=NNc2ccc(F)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C16H16FN3O4/c1-3-24-16-8-11(14(20(21)22)9-15(16)23-2)10-18-19-13-6-4-12(17)5-7-13/h4-10,19H,3H2,1-2H3
InChIKeyQMNMGKSNKXONEW-UHFFFAOYSA-N
XLogP3.59
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.32
LogP ≤ 53.59
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-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline
CID 9076217
N-[(Z)-(2-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 6081943
N-[(E)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126249967
3,4-dichloro-N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]aniline
CID 9058963
N-[(2,5-dimethoxy-4-nitrophenyl)methylideneamino]aniline
CID 169384053
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-4-nitroaniline
CID 139068939
N-[(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 110841928
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-nitroaniline
CID 96867531
N-[(Z)-[2-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-nitropyridin-2-amine
CID 126113281
N-[(E)-(4-ethoxy-3-methoxy-5-nitrophenyl)methylideneamino]-4-fluorobenzenesulfonamide
CID 110516378
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-methoxybenzamide
CID 4631028
N-[(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-4-nitrobenzamide
CID 3623304

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline?
The IUPAC name of N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline (CID 110840825) is N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline.
What is the SMILES notation for N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline?
The canonical SMILES for N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline is CCOc1cc(C=NNc2ccc(F)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline?
The InChIKey is QMNMGKSNKXONEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O4/c1-3-24-16-8-11(14(20(21)22)9-15(16)23-2)10-18-19-13-6-4-12(17)5-7-13/h4-10,19H,3H2,1-2H3.
What are the key properties of N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline?
N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline has a molecular weight of 333.32 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethoxy-4-methoxy-2-nitrophenyl)methylideneamino]-4-fluoroaniline is sourced from PubChem (CID 110840825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).