3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine

C13H12FN3O2 — CID 80850965

IUPAC3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCc1cc(F)cc(Nc2cccc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O2/c1-8-5-9(14)7-10(6-8)16-12-4-2-3-11(15)13(12)17(18)19/h2-7,16H,15H2,1H3
InChIKeySYKBTLOIJDBGSC-UHFFFAOYSA-N
MW261.26 g/mol
LogP3.37
Rot. Bonds3

About 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine

3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine (PubChem CID 80850965) has the molecular formula C13H12FN3O2 and a molecular weight of 261.26 g/mol. Its IUPAC name is 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
PubChem CID80850965
Molecular FormulaC13H12FN3O2
Molecular Weight261.26 g/mol
Exact Mass261.09
IUPAC Name3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
SMILESCc1cc(F)cc(Nc2cccc(N)c2[N+](=O)[O-])c1
InChIInChI=1S/C13H12FN3O2/c1-8-5-9(14)7-10(6-8)16-12-4-2-3-11(15)13(12)17(18)19/h2-7,16H,15H2,1H3
InChIKeySYKBTLOIJDBGSC-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

3-N-(3-fluoro-5-methylphenyl)-2-methylbenzene-1,3-diamine
CID 79048706
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
3-N-(4-bromo-2,6-dimethylphenyl)-2-nitrobenzene-1,3-diamine
CID 80846970
3-N-(2-chloro-5-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 107638854
3-N-(5-bromo-2-fluorophenyl)-2-nitrobenzene-1,3-diamine
CID 80787648
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218
3-N-(3-chloro-2-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80762804
1-N-methyl-3-N-(3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80755397
3-N-[4-(difluoromethoxy)phenyl]-2-nitrobenzene-1,3-diamine
CID 80728847
3-N-(2,3-dihydro-1H-inden-5-yl)-2-nitrobenzene-1,3-diamine
CID 80768030
3-(3-methylanilino)-2-nitrobenzonitrile
CID 122428943
3-N-(3,3-dimethylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 104830497

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine (CID 80850965) is 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine is Cc1cc(F)cc(Nc2cccc(N)c2[N+](=O)[O-])c1.
What is the InChIKey of 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine?
The InChIKey is SYKBTLOIJDBGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O2/c1-8-5-9(14)7-10(6-8)16-12-4-2-3-11(15)13(12)17(18)19/h2-7,16H,15H2,1H3.
What are the key properties of 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine?
3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-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 3-N-(3-fluoro-5-methylphenyl)-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80850965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).