2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene

C15H13BrFNO3 — CID 107088286

IUPAC2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
SMILESCc1cc(C)c(Oc2ccc(CBr)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrFNO3/c1-9-5-10(2)15(13(6-9)18(19)20)21-14-4-3-11(8-16)7-12(14)17/h3-7H,8H2,1-2H3
InChIKeyYZNUYMYFHJEKDH-UHFFFAOYSA-N
MW354.18 g/mol
LogP5.04
Rot. Bonds4

About 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene

2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene (PubChem CID 107088286) has the molecular formula C15H13BrFNO3 and a molecular weight of 354.18 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
PubChem CID107088286
Molecular FormulaC15H13BrFNO3
Molecular Weight354.18 g/mol
Exact Mass353.01
IUPAC Name2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
SMILESCc1cc(C)c(Oc2ccc(CBr)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13BrFNO3/c1-9-5-10(2)15(13(6-9)18(19)20)21-14-4-3-11(8-16)7-12(14)17/h3-7H,8H2,1-2H3
InChIKeyYZNUYMYFHJEKDH-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

1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
[4-(2,4-dimethyl-6-nitrophenoxy)-3-methylphenyl]methanamine
CID 62124219
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
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)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
1-[4-(bromomethyl)-2-fluorophenoxy]-3,5-dimethylbenzene
CID 107087006
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
2-[4-(chloromethyl)phenoxy]-1,5-dimethyl-3-nitrobenzene
CID 63566433
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 61031147

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene?
The IUPAC name of 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene (CID 107088286) is 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene.
What is the SMILES notation for 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene?
The canonical SMILES for 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene is Cc1cc(C)c(Oc2ccc(CBr)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene?
The InChIKey is YZNUYMYFHJEKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO3/c1-9-5-10(2)15(13(6-9)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 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene?
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-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 2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene is sourced from PubChem (CID 107088286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).