1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene

C15H13BrFNO3 — CID 107088452

IUPAC1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C15H13BrFNO3/c1-9-6-15(10(2)5-13(9)18(19)20)21-14-4-3-11(8-16)7-12(14)17/h3-7H,8H2,1-2H3
InChIKeyHYXBOSIMOKWYNK-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.04
Rot. Bonds4

About 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene

1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene (PubChem CID 107088452) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
PubChem CID107088452
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(C)cc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C15H13BrFNO3/c1-9-6-15(10(2)5-13(9)18(19)20)21-14-4-3-11(8-16)7-12(14)17/h3-7H,8H2,1-2H3
InChIKeyHYXBOSIMOKWYNK-UHFFFAOYSA-N
XLogP5.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.18
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
CID 107088286
4-(bromomethyl)-1-(4-bromo-2-nitrophenoxy)-2-fluorobenzene
CID 107088741
1-[4-(bromomethyl)-2-fluorophenoxy]-4,5-dichloro-2-nitrobenzene
CID 107500397
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
4-(2,5-dimethyl-4-nitrophenoxy)-3-fluorobenzonitrile
CID 63180886
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
[4-(2,5-dimethyl-4-nitrophenoxy)-3-methylphenyl]methanol
CID 63184821
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
1-[4-(bromomethyl)-2-fluorophenoxy]-4-chloro-2-methylbenzene
CID 107087281

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene?
The IUPAC name of 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene (CID 107088452) is 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene.
What is the SMILES notation for 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene?
The canonical SMILES for 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(C)cc1Oc1ccc(CBr)cc1F.
What is the InChIKey of 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene?
The InChIKey is HYXBOSIMOKWYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-9-6-15(10(2)5-13(9)18(19)20)21-14-4-3-11(8-16)7-12(14)17/h3-7H,8H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene?
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene has a molecular weight of 354.18 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene is sourced from PubChem (CID 107088452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).