3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene

C14H11BrFNO4 — CID 166491033

IUPAC3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])c(Br)c2F)cc1
InChIInChI=1S/C14H11BrFNO4/c1-20-10-4-2-9(3-5-10)8-21-12-7-6-11(17(18)19)13(15)14(12)16/h2-7H,8H2,1H3
InChIKeyYTGREIMKWZLBEQ-UHFFFAOYSA-N
MW356.15 g/mol
LogP4.08
Rot. Bonds5

About 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene

3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene (PubChem CID 166491033) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene.

Molecular Properties

Compound Name3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
PubChem CID166491033
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene
SMILESCOc1ccc(COc2ccc([N+](=O)[O-])c(Br)c2F)cc1
InChIInChI=1S/C14H11BrFNO4/c1-20-10-4-2-9(3-5-10)8-21-12-7-6-11(17(18)19)13(15)14(12)16/h2-7H,8H2,1H3
InChIKeyYTGREIMKWZLBEQ-UHFFFAOYSA-N
XLogP4.08
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 112722723
CID 154661760
CID 154661760
4-chloro-2-[(4-methoxyphenyl)methoxy]-1-nitrobenzene
CID 78976835
2-fluoro-4-[(3-fluoro-4-nitrophenoxy)methyl]-1-methoxybenzene
CID 78978484
[4-[(4-methoxy-2-nitrophenoxy)methyl]phenyl]methanol
CID 110005212
6-chloro-2-[(4-methoxyphenyl)methoxy]-3-nitropyridine
CID 43330217
4-[(2-bromo-4-fluorophenoxy)methyl]-1-methoxy-2-nitrobenzene
CID 29272743
3-bromo-2-fluoro-N-[(4-methoxyphenyl)methyl]-6-nitroaniline
CID 169110480
1-chloro-4-[(4-methoxyphenyl)methoxy]-2-nitrobenzene
CID 10661416
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
1-[(2-bromo-4-fluorophenyl)methoxy]-4-methoxy-2-nitrobenzene
CID 42103728
3-bromo-5-[(5-methoxy-2-nitrophenoxy)methyl]pyridine
CID 102703224

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene?
The IUPAC name of 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene (CID 166491033) is 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene.
What is the SMILES notation for 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene?
The canonical SMILES for 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene is COc1ccc(COc2ccc([N+](=O)[O-])c(Br)c2F)cc1.
What is the InChIKey of 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene?
The InChIKey is YTGREIMKWZLBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-20-10-4-2-9(3-5-10)8-21-12-7-6-11(17(18)19)13(15)14(12)16/h2-7H,8H2,1H3.
What are the key properties of 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene?
3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene has a molecular weight of 356.15 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-fluoro-1-[(4-methoxyphenyl)methoxy]-4-nitrobenzene is sourced from PubChem (CID 166491033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).