3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile

C15H12FN3O2 — CID 80752009

IUPAC3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O2/c16-12-9-14(11-15(10-12)19(20)21)18(8-4-7-17)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,8H2
InChIKeyKIRPXVBWUMNGFD-UHFFFAOYSA-N
MW285.28 g/mol
LogP3.79
Rot. Bonds5

About 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile

3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile (PubChem CID 80752009) has the molecular formula C15H12FN3O2 and a molecular weight of 285.28 g/mol. Its IUPAC name is 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
PubChem CID80752009
Molecular FormulaC15H12FN3O2
Molecular Weight285.28 g/mol
Exact Mass285.09
IUPAC Name3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
SMILESN#CCCN(c1ccccc1)c1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H12FN3O2/c16-12-9-14(11-15(10-12)19(20)21)18(8-4-7-17)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,8H2
InChIKeyKIRPXVBWUMNGFD-UHFFFAOYSA-N
XLogP3.79
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 53.79
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

N-ethyl-3-fluoro-N-(2-fluorophenyl)-5-nitroaniline
CID 80751737
N-ethyl-3-fluoro-N-(4-methylphenyl)-5-nitroaniline
CID 80752839
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771
3-(N-(5-bromo-3-nitro-2-pyridinyl)anilino)propanenitrile
CID 61228836
3-(N-(5-fluoropyrimidin-2-yl)anilino)propanenitrile
CID 104606070
3-(N-[4-(chloromethyl)phenyl]anilino)propanenitrile
CID 28946405
3-(N-(3-amino-5-methylphenyl)anilino)propanenitrile
CID 112646897
4-[N-(2-cyanoethyl)anilino]-2,3-difluorobenzonitrile
CID 107933298
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-(3-amino-N-methyl-5-nitroanilino)propanenitrile
CID 80754307
4-[N-(2-cyanoethyl)anilino]-3-fluorobenzonitrile
CID 43656974
7-(N-(4-nitrophenyl)anilino)heptan-1-ol
CID 15706930

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile?
The IUPAC name of 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile (CID 80752009) is 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile.
What is the SMILES notation for 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile?
The canonical SMILES for 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile is N#CCCN(c1ccccc1)c1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile?
The InChIKey is KIRPXVBWUMNGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FN3O2/c16-12-9-14(11-15(10-12)19(20)21)18(8-4-7-17)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,8H2.
What are the key properties of 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile?
3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile has a molecular weight of 285.28 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile is sourced from PubChem (CID 80752009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).