2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene

C13H9ClFNO3 — CID 28964827

IUPAC2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(CCl)c1
InChIInChI=1S/C13H9ClFNO3/c14-8-9-7-11(16(17)18)3-6-13(9)19-12-4-1-10(15)2-5-12/h1-7H,8H2
InChIKeyPXVDFPBKFUQUHX-UHFFFAOYSA-N
MW281.67 g/mol
LogP4.26
Rot. Bonds4

About 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene

2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene (PubChem CID 28964827) has the molecular formula C13H9ClFNO3 and a molecular weight of 281.67 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
PubChem CID28964827
Molecular FormulaC13H9ClFNO3
Molecular Weight281.67 g/mol
Exact Mass281.03
IUPAC Name2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(CCl)c1
InChIInChI=1S/C13H9ClFNO3/c14-8-9-7-11(16(17)18)3-6-13(9)19-12-4-1-10(15)2-5-12/h1-7H,8H2
InChIKeyPXVDFPBKFUQUHX-UHFFFAOYSA-N
XLogP4.26
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.67
LogP ≤ 54.26
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
2-(chloromethyl)-1-(3-chlorophenoxy)-4-nitrobenzene
CID 28964841
2-(chloromethyl)-1-(3-iodophenoxy)-4-nitrobenzene
CID 43327392
1-[5-fluoro-2-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61032416
2-(chloromethyl)-1-(difluoromethoxy)-4-nitrobenzene
CID 43472992
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
2-(chloromethyl)-4-nitro-1-(3-propan-2-ylphenoxy)benzene
CID 28964769
4-chloro-2-(chloromethyl)-1-(4-fluorophenoxy)benzene
CID 114846972
1,3-dichloro-2-[2-(chloromethyl)-4-fluorophenoxy]-5-nitrobenzene
CID 63565898
bis[2-(chloromethyl)-4-nitrophenyl] carbonate
CID 87463333
2-(2-chloroethyl)-1-[2-(2-chloroethyl)-4-nitrophenoxy]-4-nitrobenzene
CID 70700209

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene?
The IUPAC name of 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene (CID 28964827) is 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene?
The canonical SMILES for 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene is O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene?
The InChIKey is PXVDFPBKFUQUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3/c14-8-9-7-11(16(17)18)3-6-13(9)19-12-4-1-10(15)2-5-12/h1-7H,8H2.
What are the key properties of 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene?
2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene has a molecular weight of 281.67 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(4-fluorophenoxy)-4-nitrobenzene is sourced from PubChem (CID 28964827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).