N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline

C13H9F2N3O2 — CID 9077545

IUPACN-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N/N=C\c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H9F2N3O2/c14-12-5-4-9(6-13(12)15)8-16-17-10-2-1-3-11(7-10)18(19)20/h1-8,17H/b16-8-
InChIKeyPWDSSOSNXULUPT-PXNMLYILSA-N
MW277.23 g/mol
LogP3.32
Rot. Bonds4

About N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline

N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline (PubChem CID 9077545) has the molecular formula C13H9F2N3O2 and a molecular weight of 277.23 g/mol. Its IUPAC name is N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
PubChem CID9077545
Molecular FormulaC13H9F2N3O2
Molecular Weight277.23 g/mol
Exact Mass277.07
IUPAC NameN-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
SMILESO=[N+]([O-])c1cccc(N/N=C\c2ccc(F)c(F)c2)c1
InChIInChI=1S/C13H9F2N3O2/c14-12-5-4-9(6-13(12)15)8-16-17-10-2-1-3-11(7-10)18(19)20/h1-8,17H/b16-8-
InChIKeyPWDSSOSNXULUPT-PXNMLYILSA-N
XLogP3.32
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
3-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methylideneamino]aniline
CID 3634542
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
CID 9016180
N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
N-[(Z)-(3,4-difluorophenyl)methylideneamino]aniline
CID 6107807
N-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 9077620
N-[(Z)-(2,4-dichlorophenyl)methylideneamino]-3-nitroaniline
CID 6174360
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline (CID 9077545) is N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline is O=[N+]([O-])c1cccc(N/N=C\c2ccc(F)c(F)c2)c1.
What is the InChIKey of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline?
The InChIKey is PWDSSOSNXULUPT-PXNMLYILSA-N. The full InChI is InChI=1S/C13H9F2N3O2/c14-12-5-4-9(6-13(12)15)8-16-17-10-2-1-3-11(7-10)18(19)20/h1-8,17H/b16-8-.
What are the key properties of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline?
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline has a molecular weight of 277.23 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline is sourced from PubChem (CID 9077545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).