5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine

C12H8F3N3O2 — CID 80824941

IUPAC5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
SMILESNc1cc(Nc2cc(F)c(F)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8F3N3O2/c13-10-4-8(5-11(14)12(10)15)17-7-1-6(16)2-9(3-7)18(19)20/h1-5,17H,16H2
InChIKeyRPEIZWXZYHDFEG-UHFFFAOYSA-N
MW283.21 g/mol
LogP3.34
Rot. Bonds3

About 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine

5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine (PubChem CID 80824941) has the molecular formula C12H8F3N3O2 and a molecular weight of 283.21 g/mol. Its IUPAC name is 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
PubChem CID80824941
Molecular FormulaC12H8F3N3O2
Molecular Weight283.21 g/mol
Exact Mass283.06
IUPAC Name5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine
SMILESNc1cc(Nc2cc(F)c(F)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H8F3N3O2/c13-10-4-8(5-11(14)12(10)15)17-7-1-6(16)2-9(3-7)18(19)20/h1-5,17H,16H2
InChIKeyRPEIZWXZYHDFEG-UHFFFAOYSA-N
XLogP3.34
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
CID 80762616
3-N-(3-bromo-5-methylphenyl)-5-nitrobenzene-1,3-diamine
CID 107580896
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
5-nitro-3-N-(2,4,5-trichlorophenyl)benzene-1,3-diamine
CID 80759726
2,3,5,6-tetrafluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107645553
3,4-difluoro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928323
3-chloro-4,5-difluoroaniline;1-chloro-2,3-difluoro-5-nitrobenzene
CID 159546994
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
3-(3-amino-5-nitroanilino)-N-methylpropanamide
CID 80819210
3-(3-amino-5-nitroanilino)propan-1-ol
CID 80772379
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203

Frequently Asked Questions

What is the IUPAC name of 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine?
The IUPAC name of 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine (CID 80824941) is 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine.
What is the SMILES notation for 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine?
The canonical SMILES for 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine is Nc1cc(Nc2cc(F)c(F)c(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine?
The InChIKey is RPEIZWXZYHDFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N3O2/c13-10-4-8(5-11(14)12(10)15)17-7-1-6(16)2-9(3-7)18(19)20/h1-5,17H,16H2.
What are the key properties of 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine?
5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine has a molecular weight of 283.21 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-3-N-(3,4,5-trifluorophenyl)benzene-1,3-diamine is sourced from PubChem (CID 80824941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).