1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene

C13H8Cl2FNO3 — CID 63568216

IUPAC1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Cl)c2CCl)cc1F
InChIInChI=1S/C13H8Cl2FNO3/c14-7-9-10(15)2-1-3-13(9)20-8-4-5-12(17(18)19)11(16)6-8/h1-6H,7H2
InChIKeyOCCGAYBFWMWXGI-UHFFFAOYSA-N
MW316.12 g/mol
LogP4.92
Rot. Bonds4

About 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene

1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene (PubChem CID 63568216) has the molecular formula C13H8Cl2FNO3 and a molecular weight of 316.12 g/mol. Its IUPAC name is 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
PubChem CID63568216
Molecular FormulaC13H8Cl2FNO3
Molecular Weight316.12 g/mol
Exact Mass314.99
IUPAC Name1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
SMILESO=[N+]([O-])c1ccc(Oc2cccc(Cl)c2CCl)cc1F
InChIInChI=1S/C13H8Cl2FNO3/c14-7-9-10(15)2-1-3-13(9)20-8-4-5-12(17(18)19)11(16)6-8/h1-6H,7H2
InChIKeyOCCGAYBFWMWXGI-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-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
1-chloro-3-(3-fluoro-4-nitrophenoxy)-2-nitrobenzene
CID 104835402
1-chloro-2-(chloromethyl)-3-(4-fluoro-2-nitrophenoxy)benzene
CID 63568398
1-chloro-2-(chloromethyl)-3-(2-fluoro-4-nitrophenoxy)benzene
CID 63566971
1-(3-chloro-4-nitrophenoxy)-3-fluoro-2-nitrobenzene
CID 62665261
5-(3-chloro-2-fluorophenoxy)-2-nitroaniline
CID 106752111
2-fluoro-6-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 79515988
3-chloro-4-(3-fluoro-4-nitrophenoxy)benzonitrile
CID 63088716
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
CID 112594517
[2-chloro-6-(4-methoxy-3-nitrophenoxy)phenyl]methanol
CID 103201825
4-(bromomethyl)-2-fluoro-1-(3-fluoro-4-nitrophenoxy)benzene
CID 107088215

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene?
The IUPAC name of 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene (CID 63568216) is 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene.
What is the SMILES notation for 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene?
The canonical SMILES for 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene is O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2CCl)cc1F.
What is the InChIKey of 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene?
The InChIKey is OCCGAYBFWMWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Cl2FNO3/c14-7-9-10(15)2-1-3-13(9)20-8-4-5-12(17(18)19)11(16)6-8/h1-6H,7H2.
What are the key properties of 1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene?
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene 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-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene is sourced from PubChem (CID 63568216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).