3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline

C13H6F5N3O2 — CID 3634542

IUPAC3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1cccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H6F5N3O2/c14-9-8(10(15)12(17)13(18)11(9)16)5-19-20-6-2-1-3-7(4-6)21(22)23/h1-5,20H
InChIKeyXLOKTNNSKKEIKK-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.74
Rot. Bonds4

About 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline

3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline (PubChem CID 3634542) has the molecular formula C13H6F5N3O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
PubChem CID3634542
Molecular FormulaC13H6F5N3O2
Molecular Weight331.20 g/mol
Exact Mass331.04
IUPAC Name3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1cccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)c1
InChIInChI=1S/C13H6F5N3O2/c14-9-8(10(15)12(17)13(18)11(9)16)5-19-20-6-2-1-3-7(4-6)21(22)23/h1-5,20H
InChIKeyXLOKTNNSKKEIKK-UHFFFAOYSA-N
XLogP3.74
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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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Related Compounds

N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
N-[(E)-ethylideneamino]-3-nitroaniline
CID 13200787
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(2-methylphenyl)methylideneamino]-3-nitroaniline
CID 4617596
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
3-nitro-N-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 6294934
N-(2-chloroethylideneamino)-3-nitroaniline
CID 110842338
N-[(Z)-2-ethylbutylideneamino]-3-nitroaniline
CID 9077557
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
4-hydroxy-6-methyl-3-[(E)-[(3-nitrophenyl)hydrazinylidene]methyl]pyran-2-one
CID 135777568
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline?
The IUPAC name of 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline (CID 3634542) is 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline.
What is the SMILES notation for 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline?
The canonical SMILES for 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline is O=[N+]([O-])c1cccc(NN=Cc2c(F)c(F)c(F)c(F)c2F)c1.
What is the InChIKey of 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline?
The InChIKey is XLOKTNNSKKEIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5N3O2/c14-9-8(10(15)12(17)13(18)11(9)16)5-19-20-6-2-1-3-7(4-6)21(22)23/h1-5,20H.
What are the key properties of 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline?
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline has a molecular weight of 331.20 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline is sourced from PubChem (CID 3634542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).