1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene

C13H8ClF2NO3 — CID 83051816

IUPAC1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2c(F)cccc2Cl)cc1F
InChIInChI=1S/C13H8ClF2NO3/c14-9-2-1-3-10(15)13(9)20-7-8-4-5-12(17(18)19)11(16)6-8/h1-6H,7H2
InChIKeyWCITYKUOXTUPMR-UHFFFAOYSA-N
MW299.66 g/mol
LogP4.11
Rot. Bonds4

About 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene

1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene (PubChem CID 83051816) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
PubChem CID83051816
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene
SMILESO=[N+]([O-])c1ccc(COc2c(F)cccc2Cl)cc1F
InChIInChI=1S/C13H8ClF2NO3/c14-9-2-1-3-10(15)13(9)20-7-8-4-5-12(17(18)19)11(16)6-8/h1-6H,7H2
InChIKeyWCITYKUOXTUPMR-UHFFFAOYSA-N
XLogP4.11
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.66
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

[3-chloro-2-[(3-fluoro-4-nitrophenyl)methoxy]phenyl]methanamine
CID 115951977
[2-[(3-fluoro-4-nitrophenyl)methoxy]-3-methylphenyl]methanamine
CID 115951857
2-bromo-5-[(2-chloro-6-fluorophenoxy)methyl]aniline
CID 83051603
4-[(4-bromophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 79022269
1-(bromomethyl)-2-[(5-chloro-2-nitrophenyl)methoxy]-3-fluorobenzene
CID 115956808
4-[(3-bromophenyl)methoxymethyl]-2-fluoro-1-nitrobenzene
CID 82824688
3-[(3-fluoro-4-nitrophenyl)methoxy]pyridine
CID 112558818
4-[(5-bromo-2-fluorophenoxy)methyl]-2-fluoro-1-nitrobenzene
CID 114672194
2-[(4-chloro-3-nitrophenyl)methoxy]-1,3-dimethylbenzene
CID 43350369
1-chloro-4-[[2-(chloromethyl)-6-fluorophenoxy]methyl]-2-fluorobenzene
CID 107882644
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene?
The IUPAC name of 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene (CID 83051816) is 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene is O=[N+]([O-])c1ccc(COc2c(F)cccc2Cl)cc1F.
What is the InChIKey of 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene?
The InChIKey is WCITYKUOXTUPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-9-2-1-3-10(15)13(9)20-7-8-4-5-12(17(18)19)11(16)6-8/h1-6H,7H2.
What are the key properties of 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene?
1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene has a molecular weight of 299.66 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-[(3-fluoro-4-nitrophenyl)methoxy]benzene is sourced from PubChem (CID 83051816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).