2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene

C14H11BrFNO3 — CID 107089361

IUPAC2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1Oc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H11BrFNO3/c1-9-2-3-11(16)7-14(9)20-13-5-4-12(17(18)19)6-10(13)8-15/h2-7H,8H2,1H3
InChIKeyHPBNWNFOJHNDLC-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.73
Rot. Bonds4

About 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene

2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene (PubChem CID 107089361) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
PubChem CID107089361
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
SMILESCc1ccc(F)cc1Oc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H11BrFNO3/c1-9-2-3-11(16)7-14(9)20-13-5-4-12(17(18)19)6-10(13)8-15/h2-7H,8H2,1H3
InChIKeyHPBNWNFOJHNDLC-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

2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
CID 107088797
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
CID 107088524
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 107088099
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
2-[2-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566430
5-bromo-2-[2-(bromomethyl)-4-fluorophenoxy]-1-methyl-3-nitrobenzene
CID 107088833
1-methyl-2-(2-methylphenoxy)-4-nitrobenzene
CID 141213326
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-(bromomethyl)-1-[(3,5-difluorophenyl)methoxy]-4-nitrobenzene
CID 105404309
2-(bromomethyl)-N-(4-fluorophenyl)-N-methyl-4-nitroaniline
CID 107082463
2-bromo-1-[[2-(bromomethyl)-4-fluorophenoxy]methyl]-4-nitrobenzene
CID 107699082

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene (CID 107089361) is 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene is Cc1ccc(F)cc1Oc1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene?
The InChIKey is HPBNWNFOJHNDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-9-2-3-11(16)7-14(9)20-13-5-4-12(17(18)19)6-10(13)8-15/h2-7H,8H2,1H3.
What are the key properties of 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene?
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-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 2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene is sourced from PubChem (CID 107089361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).