1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene

C13H8Cl2FNO3 — CID 106530691

IUPAC1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(Oc2cc(F)cc(CCl)c2)c1
InChIInChI=1S/C13H8Cl2FNO3/c14-7-8-3-9(16)5-11(4-8)20-13-6-10(17(18)19)1-2-12(13)15/h1-6H,7H2
InChIKeyOZRHNJZSHATSKS-UHFFFAOYSA-N
MW316.12 g/mol
LogP4.92
Rot. Bonds4

About 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene

1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene (PubChem CID 106530691) has the molecular formula C13H8Cl2FNO3 and a molecular weight of 316.12 g/mol. Its IUPAC name is 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene
PubChem CID106530691
Molecular FormulaC13H8Cl2FNO3
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c(Oc2cc(F)cc(CCl)c2)c1
InChIInChI=1S/C13H8Cl2FNO3/c14-7-8-3-9(16)5-11(4-8)20-13-6-10(17(18)19)1-2-12(13)15/h1-6H,7H2
InChIKeyOZRHNJZSHATSKS-UHFFFAOYSA-N
XLogP4.92
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.12
LogP ≤ 54.92
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

1,2,4-trichloro-5-[3-(chloromethyl)-5-fluorophenoxy]benzene
CID 106530586
2-chloro-1-(3-fluoro-5-nitrophenoxy)-4-nitrobenzene
CID 80753164
[3-fluoro-5-(4-nitrophenoxy)phenyl]methanol
CID 106530170
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
CID 63992772
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
2-bromo-4-(2-chloro-5-nitrophenoxy)-3-fluorobenzonitrile
CID 107534388
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
2-[4-(chloromethyl)phenoxy]-1-methyl-4-nitrobenzene
CID 63566428
5-(2-chloro-5-nitrophenoxy)-2-nitroaniline
CID 106752058
1-[4-(2-chloro-5-nitrophenoxy)phenyl]ethanone
CID 63991778

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene?
The IUPAC name of 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene (CID 106530691) is 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene.
What is the SMILES notation for 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene?
The canonical SMILES for 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene is O=[N+]([O-])c1ccc(Cl)c(Oc2cc(F)cc(CCl)c2)c1.
What is the InChIKey of 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene?
The InChIKey is OZRHNJZSHATSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNO3/c14-7-8-3-9(16)5-11(4-8)20-13-6-10(17(18)19)1-2-12(13)15/h1-6H,7H2.
What are the key properties of 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene?
1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene has a molecular weight of 316.12 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[3-(chloromethyl)-5-fluorophenoxy]-4-nitrobenzene is sourced from PubChem (CID 106530691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).