2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline

C25H17F3N4O5 — CID 126105314

IUPAC2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc(COc2ccc3ccccc3c2/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C25H17F3N4O5/c26-25(27,28)18-9-10-22(23(13-18)32(35)36)30-29-14-21-20-7-2-1-5-17(20)8-11-24(21)37-15-16-4-3-6-19(12-16)31(33)34/h1-14,30H,15H2/b29-14-
InChIKeyRRSOHHKLYNHCLA-NUJZUDFISA-N
MW510.43 g/mol
LogP6.70
Rot. Bonds8

About 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline

2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline (PubChem CID 126105314) has the molecular formula C25H17F3N4O5 and a molecular weight of 510.43 g/mol. Its IUPAC name is 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
PubChem CID126105314
Molecular FormulaC25H17F3N4O5
Molecular Weight510.43 g/mol
Exact Mass510.12
IUPAC Name2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline
SMILESO=[N+]([O-])c1cccc(COc2ccc3ccccc3c2/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C25H17F3N4O5/c26-25(27,28)18-9-10-22(23(13-18)32(35)36)30-29-14-21-20-7-2-1-5-17(20)8-11-24(21)37-15-16-4-3-6-19(12-16)31(33)34/h1-14,30H,15H2/b29-14-
InChIKeyRRSOHHKLYNHCLA-NUJZUDFISA-N
XLogP6.70
TPSA119.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-[2-[(2,4-dichlorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126071054
N-[(Z)-[3,5-dibromo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101338
N-[(Z)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126101451
2-nitro-N-[(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
CID 3610108
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126115143
N-[(Z)-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126103936
N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126111143
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126072767
N-[(Z)-[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113486
2,3,4,5,6-pentafluoro-N-[[2-[(4-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]aniline
CID 5182434
N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-nitroaniline
CID 110842100
N-[(Z)-[2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126103998

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline?
The IUPAC name of 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline (CID 126105314) is 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline is O=[N+]([O-])c1cccc(COc2ccc3ccccc3c2/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline?
The InChIKey is RRSOHHKLYNHCLA-NUJZUDFISA-N. The full InChI is InChI=1S/C25H17F3N4O5/c26-25(27,28)18-9-10-22(23(13-18)32(35)36)30-29-14-21-20-7-2-1-5-17(20)8-11-24(21)37-15-16-4-3-6-19(12-16)31(33)34/h1-14,30H,15H2/b29-14-.
What are the key properties of 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline?
2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline has a molecular weight of 510.43 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-[(Z)-[2-[(3-nitrophenyl)methoxy]naphthalen-1-yl]methylideneamino]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 126105314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).