3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine

C12H9F2N3O2 — CID 80762616

IUPAC3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9F2N3O2/c13-11-2-1-8(6-12(11)14)16-9-3-7(15)4-10(5-9)17(18)19/h1-6,16H,15H2
InChIKeyFLHDNZPPXDDXHN-UHFFFAOYSA-N
MW265.22 g/mol
LogP3.20
Rot. Bonds3

About 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine

3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine (PubChem CID 80762616) has the molecular formula C12H9F2N3O2 and a molecular weight of 265.22 g/mol. Its IUPAC name is 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
PubChem CID80762616
Molecular FormulaC12H9F2N3O2
Molecular Weight265.22 g/mol
Exact Mass265.07
IUPAC Name3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
SMILESNc1cc(Nc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9F2N3O2/c13-11-2-1-8(6-12(11)14)16-9-3-7(15)4-10(5-9)17(18)19/h1-6,16H,15H2
InChIKeyFLHDNZPPXDDXHN-UHFFFAOYSA-N
XLogP3.20
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.22
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
CID 80824941
3,4-difluoro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928323
N-(3,4-difluorophenyl)-6-hydrazinyl-4-nitropyridin-2-amine
CID 114071519
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
CID 107580896
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
3-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
CID 80759726
3-N-(3,4-difluorophenyl)-5-methoxybenzene-1,3-diamine
CID 80722910
4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 2960519
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251

Frequently Asked Questions

What is the IUPAC name of 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine (CID 80762616) is 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine is Nc1cc(Nc2ccc(F)c(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine?
The InChIKey is FLHDNZPPXDDXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F2N3O2/c13-11-2-1-8(6-12(11)14)16-9-3-7(15)4-10(5-9)17(18)19/h1-6,16H,15H2.
What are the key properties of 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine?
3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine has a molecular weight of 265.22 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80762616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).