2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene

C13H9ClFNO3 — CID 112594517

IUPAC2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1Oc1cccc(CCl)c1
InChIInChI=1S/C13H9ClFNO3/c14-8-9-2-1-3-11(6-9)19-13-7-10(15)4-5-12(13)16(17)18/h1-7H,8H2
InChIKeyKCLRAEZEDVMMNZ-UHFFFAOYSA-N
MW281.67 g/mol
LogP4.26
Rot. Bonds4

About 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene

2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene (PubChem CID 112594517) has the molecular formula C13H9ClFNO3 and a molecular weight of 281.67 g/mol. Its IUPAC name is 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene.

Molecular Properties

Compound Name2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
PubChem CID112594517
Molecular FormulaC13H9ClFNO3
Molecular Weight281.67 g/mol
Exact Mass281.03
IUPAC Name2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene
SMILESO=[N+]([O-])c1ccc(F)cc1Oc1cccc(CCl)c1
InChIInChI=1S/C13H9ClFNO3/c14-8-9-2-1-3-11(6-9)19-13-7-10(15)4-5-12(13)16(17)18/h1-7H,8H2
InChIKeyKCLRAEZEDVMMNZ-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'}

Analyze 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(chloromethyl)-4-fluorophenoxy]-4-fluoro-1-nitrobenzene
CID 61031561
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
4-fluoro-2-[(3-fluorophenyl)methoxy]-1-nitrobenzene
CID 78767325
2-(4-bromophenoxy)-4-fluoro-1-nitrobenzene
CID 62377093
[2-chloro-6-(5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 61031552
1-chloro-2-(chloromethyl)-3-(3-fluoro-4-nitrophenoxy)benzene
CID 63568216
[4-(5-fluoro-2-nitrophenoxy)-2-methylphenyl]methanol
CID 62134721
[3-(4-bromo-5-fluoro-2-nitrophenoxy)phenyl]methanol
CID 79869246
1-chloro-2-(chloromethyl)-3-(3-chloro-4-nitrophenoxy)benzene
CID 63566974
4-fluoro-2-[3-(5-fluoro-2-nitrophenoxy)propoxy]-1-nitrobenzene
CID 7533666
N-[[3-(5-methyl-2-nitrophenoxy)phenyl]methyl]ethanamine
CID 63942722
1-bromo-3-[3-(chloromethyl)phenoxy]-5-nitrobenzene
CID 103588938

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene?
The IUPAC name of 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene (CID 112594517) is 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene.
What is the SMILES notation for 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene?
The canonical SMILES for 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene is O=[N+]([O-])c1ccc(F)cc1Oc1cccc(CCl)c1.
What is the InChIKey of 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene?
The InChIKey is KCLRAEZEDVMMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClFNO3/c14-8-9-2-1-3-11(6-9)19-13-7-10(15)4-5-12(13)16(17)18/h1-7H,8H2.
What are the key properties of 2-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene?
2-[3-(chloromethyl)phenoxy]-4-fluoro-1-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-[3-(chloromethyl)phenoxy]-4-fluoro-1-nitrobenzene is sourced from PubChem (CID 112594517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).