2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline

C13H7F4N3O2 — CID 3888449

IUPAC2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(C=NNc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C13H7F4N3O2/c14-9-5-10(15)12(17)13(11(9)16)19-18-6-7-1-3-8(4-2-7)20(21)22/h1-6,19H
InChIKeyHKJFBJBZDGKLLF-UHFFFAOYSA-N
MW313.21 g/mol
LogP3.60
Rot. Bonds4

About 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline

2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline (PubChem CID 3888449) has the molecular formula C13H7F4N3O2 and a molecular weight of 313.21 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline
PubChem CID3888449
Molecular FormulaC13H7F4N3O2
Molecular Weight313.21 g/mol
Exact Mass313.05
IUPAC Name2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline
SMILESO=[N+]([O-])c1ccc(C=NNc2c(F)c(F)cc(F)c2F)cc1
InChIInChI=1S/C13H7F4N3O2/c14-9-5-10(15)12(17)13(11(9)16)19-18-6-7-1-3-8(4-2-7)20(21)22/h1-6,19H
InChIKeyHKJFBJBZDGKLLF-UHFFFAOYSA-N
XLogP3.60
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

2,3,5,6-tetrafluoro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 4297577
methyl 4-[[(2,3,5,6-tetrafluorophenyl)hydrazinylidene]methyl]benzoate
CID 3659610
4-methyl-N-[(Z)-(4-nitrophenyl)methylideneamino]aniline
CID 5377402
N-[(E)-benzylideneamino]-4-nitroaniline
CID 6436771
4,6-dimethyl-N-[(4-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 1420807
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methyl]aniline
CID 107643575
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
6-[2-[(4-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidine-2,4-dione
CID 3578212
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
4-N-[(E)-(4-nitrophenyl)methylideneamino]-1-N-[(Z)-(4-nitrophenyl)methylideneamino]phthalazine-1,4-diamine
CID 98511539
4-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]benzoate
CID 7329457
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline?
The IUPAC name of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline (CID 3888449) is 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline.
What is the SMILES notation for 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline?
The canonical SMILES for 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline is O=[N+]([O-])c1ccc(C=NNc2c(F)c(F)cc(F)c2F)cc1.
What is the InChIKey of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline?
The InChIKey is HKJFBJBZDGKLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F4N3O2/c14-9-5-10(15)12(17)13(11(9)16)19-18-6-7-1-3-8(4-2-7)20(21)22/h1-6,19H.
What are the key properties of 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline?
2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline has a molecular weight of 313.21 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-N-[(4-nitrophenyl)methylideneamino]aniline is sourced from PubChem (CID 3888449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).