1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene

C13H6F5NO3 — CID 118470642

IUPAC1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cccc1Oc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H6F5NO3/c14-8-4-7(13(16,17)18)5-9(6-8)22-11-3-1-2-10(15)12(11)19(20)21/h1-6H
InChIKeyLJWWCZBKKSWSMU-UHFFFAOYSA-N
MW319.19 g/mol
LogP4.68
Rot. Bonds3

About 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene

1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene (PubChem CID 118470642) has the molecular formula C13H6F5NO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
PubChem CID118470642
Molecular FormulaC13H6F5NO3
Molecular Weight319.19 g/mol
Exact Mass319.03
IUPAC Name1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene
SMILESO=[N+]([O-])c1c(F)cccc1Oc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H6F5NO3/c14-8-4-7(13(16,17)18)5-9(6-8)22-11-3-1-2-10(15)12(11)19(20)21/h1-6H
InChIKeyLJWWCZBKKSWSMU-UHFFFAOYSA-N
XLogP4.68
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 54.68
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

1-(3-bromo-5-fluorophenoxy)-3-fluoro-2-nitrobenzene
CID 81331353
1-fluoro-3-(4-methoxyphenoxy)-2-nitrobenzene
CID 62663819
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
3-fluoro-5-(3-methyl-2-nitrophenoxy)benzaldehyde
CID 106529559
3-(3,5-difluorophenoxy)-N-ethyl-2-nitroaniline
CID 80880492
1-fluoro-2-nitro-3-(4-propan-2-ylphenoxy)benzene
CID 62662926
3-(3-bromo-5-fluorophenoxy)-2-nitrobenzoic acid
CID 115541075
7-(3-fluoro-2-nitrophenoxy)quinoline
CID 107313631
3-(3-fluoro-2-nitrophenoxy)quinoline
CID 107387070
3-(3,5-difluoro-2-nitrophenoxy)aniline
CID 115509825
1-[3,5-bis(trifluoromethyl)phenoxy]-2,4-dinitrobenzene
CID 11474942
1-(3-fluoro-5-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 80753064

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene?
The IUPAC name of 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene (CID 118470642) is 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene?
The canonical SMILES for 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene is O=[N+]([O-])c1c(F)cccc1Oc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene?
The InChIKey is LJWWCZBKKSWSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5NO3/c14-8-4-7(13(16,17)18)5-9(6-8)22-11-3-1-2-10(15)12(11)19(20)21/h1-6H.
What are the key properties of 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene?
1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene has a molecular weight of 319.19 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[3-fluoro-5-(trifluoromethyl)phenoxy]-2-nitrobenzene is sourced from PubChem (CID 118470642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).