N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline

C14H11F2N3O2 — CID 9077213

IUPACN-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
SMILESC/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2N3O2/c1-9(10-5-6-13(15)14(16)7-10)17-18-11-3-2-4-12(8-11)19(20)21/h2-8,18H,1H3/b17-9-
InChIKeyBKJYCSIPZBQZJZ-MFOYZWKCSA-N
MW291.26 g/mol
LogP3.71
Rot. Bonds4

About N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline

N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline (PubChem CID 9077213) has the molecular formula C14H11F2N3O2 and a molecular weight of 291.26 g/mol. Its IUPAC name is N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
PubChem CID9077213
Molecular FormulaC14H11F2N3O2
Molecular Weight291.26 g/mol
Exact Mass291.08
IUPAC NameN-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline
SMILESC/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2N3O2/c1-9(10-5-6-13(15)14(16)7-10)17-18-11-3-2-4-12(8-11)19(20)21/h2-8,18H,1H3/b17-9-
InChIKeyBKJYCSIPZBQZJZ-MFOYZWKCSA-N
XLogP3.71
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 53.71
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-nitro-N-[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]aniline
CID 46566982
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-3-nitroaniline
CID 6079372
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
3-nitro-N-[1-(10H-phenothiazin-2-yl)ethylideneamino]aniline
CID 4638584
4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]-N-propylbenzenesulfonamide
CID 9077260
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452
1-[4-[(Z)-C-methyl-N-(3-nitroanilino)carbonimidoyl]phenyl]pyrrolidin-2-one
CID 8973239
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
[1-(3-nitroanilino)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 55375835
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-nitro-N-[(Z)-1-phenylpropylideneamino]aniline
CID 9077469
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline?
The IUPAC name of N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline (CID 9077213) is N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline?
The canonical SMILES for N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline is C/C(=N/Nc1cccc([N+](=O)[O-])c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline?
The InChIKey is BKJYCSIPZBQZJZ-MFOYZWKCSA-N. The full InChI is InChI=1S/C14H11F2N3O2/c1-9(10-5-6-13(15)14(16)7-10)17-18-11-3-2-4-12(8-11)19(20)21/h2-8,18H,1H3/b17-9-.
What are the key properties of N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline?
N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline has a molecular weight of 291.26 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(3,4-difluorophenyl)ethylideneamino]-3-nitroaniline is sourced from PubChem (CID 9077213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).