4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile

C15H11F2N3O3 — CID 133341137

IUPAC4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H11F2N3O3/c1-23-11-5-13(17)15(20(21)22)14(6-11)19-8-10-4-9(7-18)2-3-12(10)16/h2-6,19H,8H2,1H3
InChIKeyCJOCXVBPOGNVRY-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.37
Rot. Bonds5

About 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile

4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile (PubChem CID 133341137) has the molecular formula C15H11F2N3O3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
PubChem CID133341137
Molecular FormulaC15H11F2N3O3
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile
SMILESCOc1cc(F)c([N+](=O)[O-])c(NCc2cc(C#N)ccc2F)c1
InChIInChI=1S/C15H11F2N3O3/c1-23-11-5-13(17)15(20(21)22)14(6-11)19-8-10-4-9(7-18)2-3-12(10)16/h2-6,19H,8H2,1H3
InChIKeyCJOCXVBPOGNVRY-UHFFFAOYSA-N
XLogP3.37
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-cyano-5-methoxyanilino)methyl]-3-fluorobenzonitrile
CID 81297290
2-fluoro-4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]phenol
CID 133340541
2-[(2,5-difluorophenyl)methylamino]-4-methoxybenzonitrile
CID 81306790
4-fluoro-3-[(methoxyamino)methyl]benzonitrile
CID 60705848
4-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]-N,N-dimethylquinolin-2-amine
CID 133341371
1-N-(3-fluoro-5-methoxy-2-nitrophenyl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 133425148
4-[(2,5-dimethoxyphenyl)methylamino]-3-nitrobenzonitrile
CID 31664197
3-[(5-chloro-2-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 43438478
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
3-[(2-cyano-4-fluoroanilino)methyl]-4-fluorobenzonitrile
CID 79034004
3-fluoro-N-[2-(4-fluorophenyl)-2-methoxyethyl]-5-methoxy-2-nitroaniline
CID 133341378
3-fluoro-5-methoxy-N-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-nitroaniline
CID 133341410

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile?
The IUPAC name of 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile (CID 133341137) is 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile is COc1cc(F)c([N+](=O)[O-])c(NCc2cc(C#N)ccc2F)c1.
What is the InChIKey of 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile?
The InChIKey is CJOCXVBPOGNVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3/c1-23-11-5-13(17)15(20(21)22)14(6-11)19-8-10-4-9(7-18)2-3-12(10)16/h2-6,19H,8H2,1H3.
What are the key properties of 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile?
4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile has a molecular weight of 319.27 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(3-fluoro-5-methoxy-2-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 133341137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).