2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile

C16H14FN3O2 — CID 133307142

IUPAC2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
SMILESCC(Cc1cccc(F)c1)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H14FN3O2/c1-11(7-12-3-2-4-14(17)8-12)19-16-6-5-15(20(21)22)9-13(16)10-18/h2-6,8-9,11,19H,7H2,1H3
InChIKeyVFZYFEVYDFSGPV-UHFFFAOYSA-N
MW299.31 g/mol
LogP3.65
Rot. Bonds5

About 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile

2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile (PubChem CID 133307142) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
PubChem CID133307142
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
SMILESCC(Cc1cccc(F)c1)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C16H14FN3O2/c1-11(7-12-3-2-4-14(17)8-12)19-16-6-5-15(20(21)22)9-13(16)10-18/h2-6,8-9,11,19H,7H2,1H3
InChIKeyVFZYFEVYDFSGPV-UHFFFAOYSA-N
XLogP3.65
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 53.65
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-[1-(3-fluorophenyl)propan-2-ylamino]-3-nitrophenol
CID 114829151
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
(2R)-2-(2-cyano-4-nitroanilino)-N,N-dimethyl-3-phenylpropanamide
CID 97327701
3-fluoro-5-[1-(3-fluorophenyl)propan-2-ylamino]-4-methylbenzonitrile
CID 114828910
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
CID 133436097
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
1-fluoro-3-(2-nitropropyl)benzene
CID 24721350

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile (CID 133307142) is 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile is CC(Cc1cccc(F)c1)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile?
The InChIKey is VFZYFEVYDFSGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-11(7-12-3-2-4-14(17)8-12)19-16-6-5-15(20(21)22)9-13(16)10-18/h2-6,8-9,11,19H,7H2,1H3.
What are the key properties of 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile?
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile has a molecular weight of 299.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 133307142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).