3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine

C13H12FN3O2 — CID 80817376

IUPAC3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCN(c1cccc(F)c1)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O2/c1-16(11-4-2-3-9(14)5-11)12-6-10(15)7-13(8-12)17(18)19/h2-8H,15H2,1H3
InChIKeyMDGQATLYLCHKRJ-UHFFFAOYSA-N
MW261.26 g/mol
LogP3.08
Rot. Bonds3

About 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80817376) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80817376
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCN(c1cccc(F)c1)c1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O2/c1-16(11-4-2-3-9(14)5-11)12-6-10(15)7-13(8-12)17(18)19/h2-8H,15H2,1H3
InChIKeyMDGQATLYLCHKRJ-UHFFFAOYSA-N
XLogP3.08
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine (CID 80817376) is 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine is CN(c1cccc(F)c1)c1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is MDGQATLYLCHKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-16(11-4-2-3-9(14)5-11)12-6-10(15)7-13(8-12)17(18)19/h2-8H,15H2,1H3.
What are the key properties of 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 261.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-fluorophenyl)-3-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80817376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).