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

C14H11ClFNO3 — CID 107169704

IUPAC4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
SMILESCc1ccc(Oc2ccc(CCl)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H11ClFNO3/c1-9-2-4-11(7-12(9)16)20-14-5-3-10(8-15)6-13(14)17(18)19/h2-7H,8H2,1H3
InChIKeyUCIOZOFFJAGERS-UHFFFAOYSA-N
MW295.70 g/mol
LogP4.57
Rot. Bonds4

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

4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene (PubChem CID 107169704) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene.

Molecular Properties

Compound Name4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
PubChem CID107169704
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene
SMILESCc1ccc(Oc2ccc(CCl)cc2[N+](=O)[O-])cc1F
InChIInChI=1S/C14H11ClFNO3/c1-9-2-4-11(7-12(9)16)20-14-5-3-10(8-15)6-13(14)17(18)19/h2-7H,8H2,1H3
InChIKeyUCIOZOFFJAGERS-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 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-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

2-[4-(chloromethyl)-2-nitrophenoxy]-1-fluoro-4-methylbenzene
CID 64855803
1-[4-(chloromethyl)phenoxy]-4-methyl-2-nitrobenzene
CID 61312029
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
1-(4-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 28971397
1-(5-bromo-2-fluorophenoxy)-4-(chloromethyl)-2-nitrobenzene
CID 114674041
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
4-(bromomethyl)-1-(3-chloro-4-fluorophenoxy)-2-nitrobenzene
CID 107088558
4-[(4-chloro-3-nitrophenyl)methoxy]-2-fluoro-1-methylbenzene
CID 107169108
4-(chloromethyl)-2-fluoro-1-(4-nitrophenoxy)benzene
CID 54915517
4-[3-(chloromethyl)phenoxy]-1-methyl-2-nitrobenzene
CID 114252508
2-[4-(chloromethyl)-2-fluorophenoxy]-1-methyl-4-nitrobenzene
CID 61032468
1-(3-bromo-4-fluorophenoxy)-4-(bromomethyl)-2-nitrobenzene
CID 107089102

Frequently Asked Questions

What is the IUPAC name of 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene?
The IUPAC name of 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene (CID 107169704) is 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene.
What is the SMILES notation for 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene?
The canonical SMILES for 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene is Cc1ccc(Oc2ccc(CCl)cc2[N+](=O)[O-])cc1F.
What is the InChIKey of 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene?
The InChIKey is UCIOZOFFJAGERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c1-9-2-4-11(7-12(9)16)20-14-5-3-10(8-15)6-13(14)17(18)19/h2-7H,8H2,1H3.
What are the key properties of 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene?
4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-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 4-[4-(chloromethyl)-2-nitrophenoxy]-2-fluoro-1-methylbenzene is sourced from PubChem (CID 107169704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).