2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile

C14H8BrFN2O3 — CID 103483239

IUPAC2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H8BrFN2O3/c1-8-2-3-9(7-17)13(4-8)21-14-6-11(16)10(15)5-12(14)18(19)20/h2-6H,1H3
InChIKeyLVAZJNPPCBRUFT-UHFFFAOYSA-N
MW351.13 g/mol
LogP4.47
Rot. Bonds3

About 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile

2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile (PubChem CID 103483239) has the molecular formula C14H8BrFN2O3 and a molecular weight of 351.13 g/mol. Its IUPAC name is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile.

Molecular Properties

Compound Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
PubChem CID103483239
Molecular FormulaC14H8BrFN2O3
Molecular Weight351.13 g/mol
Exact Mass349.97
IUPAC Name2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H8BrFN2O3/c1-8-2-3-9(7-17)13(4-8)21-14-6-11(16)10(15)5-12(14)18(19)20/h2-6H,1H3
InChIKeyLVAZJNPPCBRUFT-UHFFFAOYSA-N
XLogP4.47
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.13
LogP ≤ 54.47
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

3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
5-methyl-2-(5-methyl-2-nitrophenoxy)benzonitrile
CID 107928162
4-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483260
1-bromo-2-fluoro-5-(4-methylphenoxy)-4-nitrobenzene
CID 118684340
2-(4-bromo-5-fluoro-2-nitrophenoxy)-6-methylpyridine-4-carbonitrile
CID 103483256
1-[4-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]ethanone
CID 103483323
2-(2-fluoro-5-methyl-4-nitrophenoxy)-5-methylbenzonitrile
CID 107928265
1-bromo-4-(4-bromo-3-methylphenoxy)-2-fluoro-5-nitrobenzene
CID 83140191
2-(2,4-difluorophenoxy)-4-methylbenzonitrile
CID 62303313
3-bromo-5-(4-bromo-5-fluoro-2-nitrophenoxy)benzonitrile
CID 103483257
2-(2,5-dimethylphenoxy)-4-methylbenzonitrile
CID 63511560
2-(4-bromo-5-fluoro-2-nitrophenoxy)-3-chloro-5,6-dimethylpyrazine
CID 103483229

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile?
The IUPAC name of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile (CID 103483239) is 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile.
What is the SMILES notation for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile?
The canonical SMILES for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile is Cc1ccc(C#N)c(Oc2cc(F)c(Br)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile?
The InChIKey is LVAZJNPPCBRUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrFN2O3/c1-8-2-3-9(7-17)13(4-8)21-14-6-11(16)10(15)5-12(14)18(19)20/h2-6H,1H3.
What are the key properties of 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile?
2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile has a molecular weight of 351.13 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-fluoro-2-nitrophenoxy)-4-methylbenzonitrile is sourced from PubChem (CID 103483239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).