3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

C14H14FN3O2 — CID 80762004

IUPAC3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2ccc(C)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O2/c1-9-3-4-10(8-14(9)15)17-12-5-11(16-2)6-13(7-12)18(19)20/h3-8,16-17H,1-2H3
InChIKeyNQRCFMSLTJEABQ-UHFFFAOYSA-N
MW275.28 g/mol
LogP3.83
Rot. Bonds4

About 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine

3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (PubChem CID 80762004) has the molecular formula C14H14FN3O2 and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
PubChem CID80762004
Molecular FormulaC14H14FN3O2
Molecular Weight275.28 g/mol
Exact Mass275.11
IUPAC Name3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
SMILESCNc1cc(Nc2ccc(C)c(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H14FN3O2/c1-9-3-4-10(8-14(9)15)17-12-5-11(16-2)6-13(7-12)18(19)20/h3-8,16-17H,1-2H3
InChIKeyNQRCFMSLTJEABQ-UHFFFAOYSA-N
XLogP3.83
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-N-(4-chloro-3-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80804203
3-N-(3,4-dichlorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80768908
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
CID 80751738
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
3-N-(2-bromo-6-fluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 107604650
3,4-difluoro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928323
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876
3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
CID 80762616
3-N-(4-bromo-2-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80759918
3-N-(5-bromo-2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 102855574

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine (CID 80762004) is 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is CNc1cc(Nc2ccc(C)c(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
The InChIKey is NQRCFMSLTJEABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O2/c1-9-3-4-10(8-14(9)15)17-12-5-11(16-2)6-13(7-12)18(19)20/h3-8,16-17H,1-2H3.
What are the key properties of 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine?
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine has a molecular weight of 275.28 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80762004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).