4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline

C13H10F2N2O2 — CID 80751738

IUPAC4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
SMILESCc1cc(Nc2cc(F)cc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C13H10F2N2O2/c1-8-4-10(2-3-13(8)15)16-11-5-9(14)6-12(7-11)17(18)19/h2-7,16H,1H3
InChIKeyNWDJIHZQSIRKRZ-UHFFFAOYSA-N
MW264.23 g/mol
LogP3.93
Rot. Bonds3

About 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline

4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline (PubChem CID 80751738) has the molecular formula C13H10F2N2O2 and a molecular weight of 264.23 g/mol. Its IUPAC name is 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline.

Molecular Properties

Compound Name4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
PubChem CID80751738
Molecular FormulaC13H10F2N2O2
Molecular Weight264.23 g/mol
Exact Mass264.07
IUPAC Name4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline
SMILESCc1cc(Nc2cc(F)cc([N+](=O)[O-])c2)ccc1F
InChIInChI=1S/C13H10F2N2O2/c1-8-4-10(2-3-13(8)15)16-11-5-9(14)6-12(7-11)17(18)19/h2-7,16H,1H3
InChIKeyNWDJIHZQSIRKRZ-UHFFFAOYSA-N
XLogP3.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-fluoro-N-(4-fluorophenyl)-5-nitroaniline
CID 80752071
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylbenzamide
CID 107334858
N-(3-chloro-5-fluorophenyl)-3-fluoro-5-nitroaniline
CID 107368860
3-N-(3-fluoro-4-methylphenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80762004
5-bromo-N-(3-fluoro-5-nitrophenyl)-2-methylaniline
CID 80752415
N-(3,5-dimethoxyphenyl)-3-fluoro-5-nitroaniline
CID 80752662
2,3,5,6-tetrafluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107645553
3,5-dichloro-4-fluoro-N-(3-fluoro-5-nitrophenyl)aniline
CID 107576838
3,4-difluoro-N-(3-hydrazinyl-5-nitrophenyl)aniline
CID 80928323
3-N-(3,4-difluorophenyl)-5-nitrobenzene-1,3-diamine
CID 80762616
N-(3-fluoro-5-nitrophenyl)quinolin-6-amine
CID 80751767
3-N-(3,4-dimethylphenyl)-1-N-ethyl-5-nitrobenzene-1,3-diamine
CID 80729876

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline?
The IUPAC name of 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline (CID 80751738) is 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline.
What is the SMILES notation for 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline?
The canonical SMILES for 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline is Cc1cc(Nc2cc(F)cc([N+](=O)[O-])c2)ccc1F.
What is the InChIKey of 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline?
The InChIKey is NWDJIHZQSIRKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O2/c1-8-4-10(2-3-13(8)15)16-11-5-9(14)6-12(7-11)17(18)19/h2-7,16H,1H3.
What are the key properties of 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline?
4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline has a molecular weight of 264.23 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-fluoro-5-nitrophenyl)-3-methylaniline is sourced from PubChem (CID 80751738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).