1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine

C13H12FN3O2 — CID 55079971

IUPAC1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCc1cc(F)ccc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H12FN3O2/c1-8-6-9(14)2-4-12(8)16-13-5-3-10(17(18)19)7-11(13)15/h2-7,16H,15H2,1H3
InChIKeyBJQOYFVCTPKOTR-UHFFFAOYSA-N
MW261.26 g/mol
LogP3.37
Rot. Bonds3

About 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine

1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine (PubChem CID 55079971) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
PubChem CID55079971
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
SMILESCc1cc(F)ccc1Nc1ccc([N+](=O)[O-])cc1N
InChIInChI=1S/C13H12FN3O2/c1-8-6-9(14)2-4-12(8)16-13-5-3-10(17(18)19)7-11(13)15/h2-7,16H,15H2,1H3
InChIKeyBJQOYFVCTPKOTR-UHFFFAOYSA-N
XLogP3.37
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.26
LogP ≤ 53.37
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

1-N-(5-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 55079970
1-N-(2-chloro-5-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 107526907
1-N-(4-methoxy-2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62867874
1-N-(2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 55079927
2-amino-5-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 43708503
1-N-(5-chloro-2-fluorophenyl)-4-nitrobenzene-1,2-diamine
CID 62508111
4-bromo-1-N-(4-fluoro-2-methylphenyl)benzene-1,2-diamine
CID 29067383
3-(2-amino-4-nitroanilino)-4-methylbenzonitrile
CID 62508466
2-amino-4-fluoro-N-(2-methyl-4-nitrophenyl)benzamide
CID 63110152
4-nitro-1-N-(3,4,5-trifluorophenyl)benzene-1,2-diamine
CID 62809315
1-N-(2-bromo-5-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 82761474
2-(2-amino-4-nitroanilino)-6-methylbenzonitrile
CID 107802726

Frequently Asked Questions

What is the IUPAC name of 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine (CID 55079971) is 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine is Cc1cc(F)ccc1Nc1ccc([N+](=O)[O-])cc1N.
What is the InChIKey of 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is BJQOYFVCTPKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8-6-9(14)2-4-12(8)16-13-5-3-10(17(18)19)7-11(13)15/h2-7,16H,15H2,1H3.
What are the key properties of 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine?
1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 261.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(4-fluoro-2-methylphenyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 55079971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).