3-(4-fluoroanilino)-4-nitrobenzonitrile

C13H8FN3O2 — CID 118938253

IUPAC3-(4-fluoroanilino)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2)c1
InChIInChI=1S/C13H8FN3O2/c14-10-2-4-11(5-3-10)16-12-7-9(8-15)1-6-13(12)17(18)19/h1-7,16H
InChIKeyUYCOTSKYOPPYOI-UHFFFAOYSA-N
MW257.22 g/mol
LogP3.35
Rot. Bonds3

About 3-(4-fluoroanilino)-4-nitrobenzonitrile

3-(4-fluoroanilino)-4-nitrobenzonitrile (PubChem CID 118938253) has the molecular formula C13H8FN3O2 and a molecular weight of 257.22 g/mol. Its IUPAC name is 3-(4-fluoroanilino)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-fluoroanilino)-4-nitrobenzonitrile
PubChem CID118938253
Molecular FormulaC13H8FN3O2
Molecular Weight257.22 g/mol
Exact Mass257.06
IUPAC Name3-(4-fluoroanilino)-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2)c1
InChIInChI=1S/C13H8FN3O2/c14-10-2-4-11(5-3-10)16-12-7-9(8-15)1-6-13(12)17(18)19/h1-7,16H
InChIKeyUYCOTSKYOPPYOI-UHFFFAOYSA-N
XLogP3.35
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
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

4-nitro-3-[4-(2-oxopyrrolidin-1-yl)anilino]benzonitrile
CID 133478289
3-(3-amino-4-nitroanilino)-4-chlorobenzonitrile
CID 106751796
5-fluoro-N-(4-methoxyphenyl)-2-nitroaniline
CID 18994149
4-(4-methoxyanilino)-3-nitrobenzonitrile
CID 2988965
4-(4-fluoroanilino)-3-methylbenzonitrile
CID 54933992
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133477894
3-[(1,3-dimethylpyrazol-4-yl)amino]-4-nitrobenzonitrile
CID 104858232
5-fluoro-N-(3-fluorophenyl)-2-nitroaniline
CID 58459318
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylbenzonitrile
CID 62105041
3-fluoro-4-[(5-fluoro-2-nitroanilino)methyl]benzonitrile
CID 63359669
3-chloro-4-(3-iodo-4-nitroanilino)benzonitrile
CID 107809568
4-(3,5-dimethylanilino)-3-nitrobenzonitrile
CID 47115334

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoroanilino)-4-nitrobenzonitrile?
The IUPAC name of 3-(4-fluoroanilino)-4-nitrobenzonitrile (CID 118938253) is 3-(4-fluoroanilino)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(4-fluoroanilino)-4-nitrobenzonitrile?
The canonical SMILES for 3-(4-fluoroanilino)-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2)c1.
What is the InChIKey of 3-(4-fluoroanilino)-4-nitrobenzonitrile?
The InChIKey is UYCOTSKYOPPYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2/c14-10-2-4-11(5-3-10)16-12-7-9(8-15)1-6-13(12)17(18)19/h1-7,16H.
What are the key properties of 3-(4-fluoroanilino)-4-nitrobenzonitrile?
3-(4-fluoroanilino)-4-nitrobenzonitrile has a molecular weight of 257.22 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoroanilino)-4-nitrobenzonitrile is sourced from PubChem (CID 118938253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).