1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene

C13H9Cl2FO — CID 116689418

IUPAC1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene
SMILESFc1c(Cl)cccc1Oc1ccc(CCl)cc1
InChIInChI=1S/C13H9Cl2FO/c14-8-9-4-6-10(7-5-9)17-12-3-1-2-11(15)13(12)16/h1-7H,8H2
InChIKeyXKZHJUNPXANPJP-UHFFFAOYSA-N
MW271.12 g/mol
LogP5.01
Rot. Bonds3

About 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene

1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene (PubChem CID 116689418) has the molecular formula C13H9Cl2FO and a molecular weight of 271.12 g/mol. Its IUPAC name is 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene.

Molecular Properties

Compound Name1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene
PubChem CID116689418
Molecular FormulaC13H9Cl2FO
Molecular Weight271.12 g/mol
Exact Mass270.00
IUPAC Name1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene
SMILESFc1c(Cl)cccc1Oc1ccc(CCl)cc1
InChIInChI=1S/C13H9Cl2FO/c14-8-9-4-6-10(7-5-9)17-12-3-1-2-11(15)13(12)16/h1-7H,8H2
InChIKeyXKZHJUNPXANPJP-UHFFFAOYSA-N
XLogP5.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.12
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,2-bis[4-(chloromethyl)phenoxy]benzene
CID 54463677
1-chloro-3-(3-chloro-2-fluorophenoxy)-2-fluorobenzene
CID 141078897
1-(chloromethyl)-4-(2-fluorophenoxy)benzene
CID 22293096
2-chloro-1-[4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 55221605
[4-(2-chlorophenoxy)phenyl]methanamine
CID 5152206
4-(3-chloro-2-fluorophenoxy)benzenecarboximidamide
CID 116689225
2-[3-(3-chloro-2-fluorophenoxy)-5-fluorophenyl]ethanamine
CID 106533549
2-(3-chloro-2-fluorophenoxy)-4-(chloromethyl)-6-methylpyridine
CID 116689772
1-(chloromethyl)-2-fluoro-3-phenoxybenzene
CID 141096763
2-[4-[3-chloro-2-(chloromethyl)phenoxy]phenyl]acetonitrile
CID 28947069
1-chloro-2-fluoro-3-methoxybenzene;methane
CID 142301090
5-(bromomethyl)-2-(3-chloro-2-fluorophenoxy)pyridine
CID 107089215

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene?
The IUPAC name of 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene (CID 116689418) is 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene.
What is the SMILES notation for 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene?
The canonical SMILES for 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene is Fc1c(Cl)cccc1Oc1ccc(CCl)cc1.
What is the InChIKey of 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene?
The InChIKey is XKZHJUNPXANPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2FO/c14-8-9-4-6-10(7-5-9)17-12-3-1-2-11(15)13(12)16/h1-7H,8H2.
What are the key properties of 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene?
1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene has a molecular weight of 271.12 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[4-(chloromethyl)phenoxy]-2-fluorobenzene is sourced from PubChem (CID 116689418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).