6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile

C21H15FN2O3 — CID 68788162

IUPAC6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile
SMILESCOc1ccc(Cc2ccc(F)cc2)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15FN2O3/c1-27-20-10-7-15(11-14-5-8-17(22)9-6-14)19(13-23)21(20)16-3-2-4-18(12-16)24(25)26/h2-10,12H,11H2,1H3
InChIKeyJQBAPIIHXBZICS-UHFFFAOYSA-N
MW362.36 g/mol
LogP4.87
Rot. Bonds5

About 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile

6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile (PubChem CID 68788162) has the molecular formula C21H15FN2O3 and a molecular weight of 362.36 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile
PubChem CID68788162
Molecular FormulaC21H15FN2O3
Molecular Weight362.36 g/mol
Exact Mass362.11
IUPAC Name6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile
SMILESCOc1ccc(Cc2ccc(F)cc2)c(C#N)c1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H15FN2O3/c1-27-20-10-7-15(11-14-5-8-17(22)9-6-14)19(13-23)21(20)16-3-2-4-18(12-16)24(25)26/h2-10,12H,11H2,1H3
InChIKeyJQBAPIIHXBZICS-UHFFFAOYSA-N
XLogP4.87
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.87
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

1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
6-[(4-aminophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)phenol
CID 70267226
2-[4-methoxy-3-(3-nitrophenyl)phenyl]acetonitrile
CID 68788538
1-[2-methoxy-5-(3-nitrophenyl)phenyl]-N-methylmethanamine
CID 61385585
2-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]phenol
CID 68788738
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
2-[(4-fluorophenyl)methyl]-4-hydroxy-5-methoxybenzene-1,3-dicarbonitrile
CID 90024924
methyl 5-[[4-methoxy-3-(3-nitrophenyl)phenyl]methyl]-6-oxo-1H-pyridine-2-carboxylate
CID 68786234
2-methoxy-4-nitro-1-(3-nitrophenyl)benzene
CID 91596770
2-bromo-6-(2-methoxy-5-nitrophenoxy)benzonitrile
CID 114881636
2-fluoro-1-[(2-methoxy-5-nitrophenyl)methoxy]-3-methylbenzene
CID 103988326
5,6-dimethyl-4-(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 139215856

Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile (CID 68788162) is 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile is COc1ccc(Cc2ccc(F)cc2)c(C#N)c1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile?
The InChIKey is JQBAPIIHXBZICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3/c1-27-20-10-7-15(11-14-5-8-17(22)9-6-14)19(13-23)21(20)16-3-2-4-18(12-16)24(25)26/h2-10,12H,11H2,1H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile?
6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile has a molecular weight of 362.36 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-3-methoxy-2-(3-nitrophenyl)benzonitrile is sourced from PubChem (CID 68788162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).