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

C13H7Cl3FNO3 — CID 63565898

IUPAC1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(F)cc2CCl)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO3/c14-6-7-3-8(17)1-2-12(7)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H,6H2
InChIKeySLXXSAQGCPREQL-UHFFFAOYSA-N
MW350.56 g/mol
LogP5.57
Rot. Bonds4

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

1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene (PubChem CID 63565898) has the molecular formula C13H7Cl3FNO3 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
PubChem CID63565898
Molecular FormulaC13H7Cl3FNO3
Molecular Weight350.56 g/mol
Exact Mass348.95
IUPAC Name1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(F)cc2CCl)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO3/c14-6-7-3-8(17)1-2-12(7)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H,6H2
InChIKeySLXXSAQGCPREQL-UHFFFAOYSA-N
XLogP5.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.56
LogP ≤ 55.57
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
1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
CID 63565721
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722
[2-(2,6-dichloro-4-nitrophenoxy)phenyl]methanamine
CID 62099310
2-[2-(bromomethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088258
[2-(2-chloro-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 61030555
2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
CID 28964827
1,3-dibromo-2-[2-(bromomethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 107088275
2-chloro-1-[4-chloro-2-(chloromethyl)phenoxy]-4-nitrobenzene
CID 114847061
[2-(2,6-dibromo-4-nitrophenoxy)-5-fluorophenyl]methanol
CID 62097810
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene (CID 63565898) is 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Oc2ccc(F)cc2CCl)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene?
The InChIKey is SLXXSAQGCPREQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FNO3/c14-6-7-3-8(17)1-2-12(7)21-13-10(15)4-9(18(19)20)5-11(13)16/h1-5H,6H2.
What are the key properties of 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene?
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene has a molecular weight of 350.56 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene is sourced from PubChem (CID 63565898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).