2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene

C14H11BrFNO3 — CID 107088099

IUPAC2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C14H11BrFNO3/c1-9-2-4-11(17(18)19)7-14(9)20-13-5-3-10(8-15)6-12(13)16/h2-7H,8H2,1H3
InChIKeyOYFBHWQXQQAEGC-UHFFFAOYSA-N
MW340.15 g/mol
LogP4.73
Rot. Bonds4

About 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene

2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene (PubChem CID 107088099) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene.

Molecular Properties

Compound Name2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
PubChem CID107088099
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
SMILESCc1ccc([N+](=O)[O-])cc1Oc1ccc(CBr)cc1F
InChIInChI=1S/C14H11BrFNO3/c1-9-2-4-11(17(18)19)7-14(9)20-13-5-3-10(8-15)6-12(13)16/h2-7H,8H2,1H3
InChIKeyOYFBHWQXQQAEGC-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-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
1-[4-(bromomethyl)-2-fluorophenoxy]-2,5-dimethyl-4-nitrobenzene
CID 107088452
[3-(2-fluoro-4-nitrophenoxy)-4-methylphenyl]methanamine
CID 105407172
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
(1R)-1-[3-fluoro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanol
CID 63374956
2-[4-(bromomethyl)-2-fluorophenoxy]-1,5-dimethyl-3-nitrobenzene
CID 107088286
2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
CID 107088797
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
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
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
The IUPAC name of 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene (CID 107088099) is 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene.
What is the SMILES notation for 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
The canonical SMILES for 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene is Cc1ccc([N+](=O)[O-])cc1Oc1ccc(CBr)cc1F.
What is the InChIKey of 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
The InChIKey is OYFBHWQXQQAEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c1-9-2-4-11(17(18)19)7-14(9)20-13-5-3-10(8-15)6-12(13)16/h2-7H,8H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene?
2-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene 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-[4-(bromomethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene is sourced from PubChem (CID 107088099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).