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

C15H11FN2O3 — CID 103758838

IUPAC2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccc(F)c(C#N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN2O3/c1-10-6-13(3-5-15(10)18(19)20)21-9-11-2-4-14(16)12(7-11)8-17/h2-7H,9H2,1H3
InChIKeyDLUFYQBEIVMPCG-UHFFFAOYSA-N
MW286.26 g/mol
LogP3.49
Rot. Bonds4

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

2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile (PubChem CID 103758838) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
PubChem CID103758838
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Name2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile
SMILESCc1cc(OCc2ccc(F)c(C#N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H11FN2O3/c1-10-6-13(3-5-15(10)18(19)20)21-9-11-2-4-14(16)12(7-11)8-17/h2-7H,9H2,1H3
InChIKeyDLUFYQBEIVMPCG-UHFFFAOYSA-N
XLogP3.49
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.49
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

4-[(4-chlorophenyl)methoxy]-2-methyl-1-nitrobenzene
CID 134116888
[4-[(3-cyano-4-fluorophenyl)methoxy]-2-methylphenyl]boronic acid
CID 107882715
5-[(4-acetylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758764
5-[(3,5-difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 66996234
5-[(2,5-dimethylphenoxy)methyl]-2-fluorobenzonitrile
CID 103758788
2-fluoro-5-[(4-propylphenoxy)methyl]benzonitrile
CID 107882225
2-methyl-1-nitro-4-(phenoxymethyl)benzene
CID 156730430
methyl 4-[(3-cyano-4-fluorophenyl)methoxy]benzoate
CID 103758781
2-fluoro-5-[(2-fluoro-5-methylphenoxy)methyl]benzonitrile
CID 103758922
4-[(3-cyano-4-fluorophenyl)methoxy]benzamide
CID 103758758
5-[[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]methyl]-2-fluorobenzonitrile
CID 107880004
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile (CID 103758838) is 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile is Cc1cc(OCc2ccc(F)c(C#N)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile?
The InChIKey is DLUFYQBEIVMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-10-6-13(3-5-15(10)18(19)20)21-9-11-2-4-14(16)12(7-11)8-17/h2-7H,9H2,1H3.
What are the key properties of 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile?
2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile has a molecular weight of 286.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[(3-methyl-4-nitrophenoxy)methyl]benzonitrile is sourced from PubChem (CID 103758838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).