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

C13H7Cl3FNO3 — CID 63565721

IUPAC1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(CCl)cc2F)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO3/c14-6-7-1-2-12(11(17)3-7)21-13-9(15)4-8(18(19)20)5-10(13)16/h1-5H,6H2
InChIKeyWUVLYZCEUVKBFU-UHFFFAOYSA-N
MW350.56 g/mol
LogP5.57
Rot. Bonds4

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

1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene (PubChem CID 63565721) has the molecular formula C13H7Cl3FNO3 and a molecular weight of 350.56 g/mol. Its IUPAC name is 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene.

Molecular Properties

Compound Name1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
PubChem CID63565721
Molecular FormulaC13H7Cl3FNO3
Molecular Weight350.56 g/mol
Exact Mass348.95
IUPAC Name1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)c(Oc2ccc(CCl)cc2F)c(Cl)c1
InChIInChI=1S/C13H7Cl3FNO3/c14-6-7-1-2-12(11(17)3-7)21-13-9(15)4-8(18(19)20)5-10(13)16/h1-5H,6H2
InChIKeyWUVLYZCEUVKBFU-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

1,3-dichloro-2-[5-(chloromethyl)-2-methylphenoxy]-5-nitrobenzene
CID 105406068
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
4-(2,6-dichloro-4-nitrophenoxy)-3-fluorobenzaldehyde
CID 62098122
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
4-(chloromethyl)-2-fluoro-1-(2-methoxy-5-nitrophenoxy)benzene
CID 61031938
2-[4-(bromomethyl)-2-chlorophenoxy]-1,3-dichloro-5-nitrobenzene
CID 107088251
4-(chloromethyl)-2-fluoro-1-[(4-nitrophenyl)methoxy]benzene
CID 107691106
[4-(2-chloro-5-nitrophenoxy)-3-fluorophenyl]methanamine
CID 63992772
1-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-2-fluorobenzene
CID 107882569
2-[5-bromo-2-(chloromethyl)phenoxy]-1,3-dichloro-5-nitrobenzene
CID 63565722

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene?
The IUPAC name of 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene (CID 63565721) is 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene.
What is the SMILES notation for 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene?
The canonical SMILES for 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene is O=[N+]([O-])c1cc(Cl)c(Oc2ccc(CCl)cc2F)c(Cl)c1.
What is the InChIKey of 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene?
The InChIKey is WUVLYZCEUVKBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl3FNO3/c14-6-7-1-2-12(11(17)3-7)21-13-9(15)4-8(18(19)20)5-10(13)16/h1-5H,6H2.
What are the key properties of 1,3-dichloro-2-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene?
1,3-dichloro-2-[4-(chloromethyl)-2-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-[4-(chloromethyl)-2-fluorophenoxy]-5-nitrobenzene is sourced from PubChem (CID 63565721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).