2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene

C13H8ClF2NO3 — CID 61031561

IUPAC2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1Oc1ccc(F)cc1CCl
InChIInChI=1S/C13H8ClF2NO3/c14-7-8-5-9(15)2-4-12(8)20-13-6-10(16)1-3-11(13)17(18)19/h1-6H,7H2
InChIKeyBPXYPEDLKCOULP-UHFFFAOYSA-N
MW299.66 g/mol
LogP4.40
Rot. Bonds4

About 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene

2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene (PubChem CID 61031561) has the molecular formula C13H8ClF2NO3 and a molecular weight of 299.66 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
PubChem CID61031561
Molecular FormulaC13H8ClF2NO3
Molecular Weight299.66 g/mol
Exact Mass299.02
IUPAC Name2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1Oc1ccc(F)cc1CCl
InChIInChI=1S/C13H8ClF2NO3/c14-7-8-5-9(15)2-4-12(8)20-13-6-10(16)1-3-11(13)17(18)19/h1-6H,7H2
InChIKeyBPXYPEDLKCOULP-UHFFFAOYSA-N
XLogP4.40
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 ≤ 54.40
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-(chloromethyl)-4-fluoro-1-(4-nitrophenoxy)benzene
CID 54915564
2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
CID 112594517
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
1-[5-bromo-2-(chloromethyl)phenoxy]-4-fluoro-2-nitrobenzene
CID 63568399
2-[[2-(chloromethyl)phenoxy]methyl]-4-fluoro-1-nitrobenzene
CID 43443680
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
1-(5-fluoro-2-nitrophenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 9311790
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
2-(chloromethyl)-4-fluoro-1-(5-fluoro-2-methylphenoxy)benzene
CID 102989965
3-chloro-4-(5-fluoro-2-nitrophenoxy)benzoic acid
CID 62378183
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827

Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene (CID 61031561) is 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1Oc1ccc(F)cc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene?
The InChIKey is BPXYPEDLKCOULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF2NO3/c14-7-8-5-9(15)2-4-12(8)20-13-6-10(16)1-3-11(13)17(18)19/h1-6H,7H2.
What are the key properties of 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene?
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene has a molecular weight of 299.66 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 61031561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).