4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene

C14H11BrFNO3 — CID 107088217

IUPAC4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
SMILESCc1cc(CBr)ccc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H11BrFNO3/c1-9-6-10(8-15)2-5-14(9)20-11-3-4-13(17(18)19)12(16)7-11/h2-7H,8H2,1H3
InChIKeyCLCXKJKKJVAEHH-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.73
Rot. Bonds4

About 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene

4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene (PubChem CID 107088217) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
PubChem CID107088217
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
SMILESCc1cc(CBr)ccc1Oc1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C14H11BrFNO3/c1-9-6-10(8-15)2-5-14(9)20-11-3-4-13(17(18)19)12(16)7-11/h2-7H,8H2,1H3
InChIKeyCLCXKJKKJVAEHH-UHFFFAOYSA-N
XLogP4.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 54.73
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

4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
CID 107088286
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 62124387
4-(bromomethyl)-1-(5-chloro-2-nitrophenoxy)-2-fluorobenzene
CID 107088334
4-(bromomethyl)-2-nitro-1-(4-propan-2-ylphenoxy)benzene
CID 107086703
4-(bromomethyl)-1-(2-fluorophenoxy)-2-nitrobenzene
CID 107086880
[4-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylphenyl]methanamine
CID 114417368
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene?
The IUPAC name of 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene (CID 107088217) is 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene.
What is the SMILES notation for 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene?
The canonical SMILES for 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene is Cc1cc(CBr)ccc1Oc1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene?
The InChIKey is CLCXKJKKJVAEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-9-6-10(8-15)2-5-14(9)20-11-3-4-13(17(18)19)12(16)7-11/h2-7H,8H2,1H3.
What are the key properties of 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene?
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene has a molecular weight of 340.15 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene is sourced from PubChem (CID 107088217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).