5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile

C15H12FN3O2 — CID 115501156

IUPAC5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
SMILESCCN(c1ccc(F)cc1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H12FN3O2/c1-2-18(13-5-3-12(16)4-6-13)14-7-8-15(19(20)21)11(9-14)10-17/h3-9H,2H2,1H3
InChIKeyWPTINKYQGSGRCW-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.76
Rot. Bonds4

About 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile

5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile (PubChem CID 115501156) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
PubChem CID115501156
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
SMILESCCN(c1ccc(F)cc1)c1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C15H12FN3O2/c1-2-18(13-5-3-12(16)4-6-13)14-7-8-15(19(20)21)11(9-14)10-17/h3-9H,2H2,1H3
InChIKeyWPTINKYQGSGRCW-UHFFFAOYSA-N
XLogP3.76
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.76
H-Bond Donors ≤ 50
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

5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
5-(N-ethyl-3-hydroxyanilino)-2-nitrobenzonitrile
CID 107735262
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
2-(3-cyano-N-ethyl-4-nitroanilino)-N-ethylacetamide
CID 115501053
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
4-bromo-N-ethyl-N-(4-fluorophenyl)-2-nitroaniline
CID 63462693
5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
CID 115500613
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
CID 115500862
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
2-(3-cyano-N-methyl-4-nitroanilino)acetic acid
CID 115499866
2-[3-cyano-N-(2-methylpropyl)-4-nitroanilino]acetic acid
CID 115499914

Frequently Asked Questions

What is the IUPAC name of 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile (CID 115501156) is 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile is CCN(c1ccc(F)cc1)c1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile?
The InChIKey is WPTINKYQGSGRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c1-2-18(13-5-3-12(16)4-6-13)14-7-8-15(19(20)21)11(9-14)10-17/h3-9H,2H2,1H3.
What are the key properties of 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile?
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile has a molecular weight of 285.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 115501156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).