N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline

C13H8F2N4O4 — CID 9016180

IUPACN-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8F2N4O4/c14-10-3-1-8(5-11(10)15)7-16-17-12-4-2-9(18(20)21)6-13(12)19(22)23/h1-7,17H/b16-7-
InChIKeyRQFGMZUEBOETJG-APSNUPSMSA-N
MW322.23 g/mol
LogP3.23
Rot. Bonds5

About N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline

N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline (PubChem CID 9016180) has the molecular formula C13H8F2N4O4 and a molecular weight of 322.23 g/mol. Its IUPAC name is N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
PubChem CID9016180
Molecular FormulaC13H8F2N4O4
Molecular Weight322.23 g/mol
Exact Mass322.05
IUPAC NameN-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C\c2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H8F2N4O4/c14-10-3-1-8(5-11(10)15)7-16-17-12-4-2-9(18(20)21)6-13(12)19(22)23/h1-7,17H/b16-7-
InChIKeyRQFGMZUEBOETJG-APSNUPSMSA-N
XLogP3.23
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.23
LogP ≤ 53.23
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-[(E)-(4-bromo-3-nitrophenyl)methylideneamino]-2,4-dinitroaniline
CID 126209455
4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 135442992
N-[(4-bromophenyl)methylideneamino]-2,4-dinitroaniline
CID 632518
N-[(E)-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 98095612
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[[4-(diethylamino)phenyl]methylideneamino]-2,4-dinitroaniline
CID 3089334
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2,4-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 16959862
methyl N-[4-[(E)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenyl]carbamate
CID 18531970
4-[(2E)-2-[(3,4-difluorophenyl)methylidene]hydrazinyl]-N-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 16959853
N-[(Z)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 6264527
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2-ethoxyphenol
CID 136671550

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline (CID 9016180) is N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(N/N=C\c2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is RQFGMZUEBOETJG-APSNUPSMSA-N. The full InChI is InChI=1S/C13H8F2N4O4/c14-10-3-1-8(5-11(10)15)7-16-17-12-4-2-9(18(20)21)6-13(12)19(22)23/h1-7,17H/b16-7-.
What are the key properties of N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline?
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 322.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-difluorophenyl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 9016180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).