2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene

C14H11ClFNO3 — CID 64855803

IUPAC2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(Oc2ccc(CCl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11ClFNO3/c1-9-2-4-11(16)14(6-9)20-13-5-3-10(8-15)7-12(13)17(18)19/h2-7H,8H2,1H3
InChIKeyIRIYARQBXIVJLU-UHFFFAOYSA-N
MW295.70 g/mol
LogP4.57
Rot. Bonds4

About 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene

2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene (PubChem CID 64855803) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
PubChem CID64855803
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(Oc2ccc(CCl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H11ClFNO3/c1-9-2-4-11(16)14(6-9)20-13-5-3-10(8-15)7-12(13)17(18)19/h2-7H,8H2,1H3
InChIKeyIRIYARQBXIVJLU-UHFFFAOYSA-N
XLogP4.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 54.57
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'}

Analyze 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene 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

1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
2-[4-(chloromethyl)-2-fluorophenoxy]-1-fluoro-4-methylbenzene
CID 64856384
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
CID 107169704
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1,2,4-trichloro-5-[4-(chloromethyl)-2-nitrophenoxy]benzene
CID 28964661
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
1-(4-bromo-2-chlorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28964890
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
[3-fluoro-4-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 61031147
2-chloro-4-[[4-(chloromethyl)-2-nitrophenoxy]methyl]-1-fluorobenzene
CID 103038450

Frequently Asked Questions

What is the IUPAC name of 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene?
The IUPAC name of 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene (CID 64855803) is 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene is Cc1ccc(F)c(Oc2ccc(CCl)cc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene?
The InChIKey is IRIYARQBXIVJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-9-2-4-11(16)14(6-9)20-13-5-3-10(8-15)7-12(13)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene?
2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene has a molecular weight of 295.70 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene is sourced from PubChem (CID 64855803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).