2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene

C9H9Cl2FO — CID 67480462

IUPAC2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(Cl)c1C(C)Cl
InChIInChI=1S/C9H9Cl2FO/c1-5(10)8-7(13-2)4-3-6(12)9(8)11/h3-5H,1-2H3
InChIKeyHQLDIPFBLIPPJO-UHFFFAOYSA-N
MW223.07 g/mol
LogP3.79
Rot. Bonds2

About 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene

2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene (PubChem CID 67480462) has the molecular formula C9H9Cl2FO and a molecular weight of 223.07 g/mol. Its IUPAC name is 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene
PubChem CID67480462
Molecular FormulaC9H9Cl2FO
Molecular Weight223.07 g/mol
Exact Mass222.00
IUPAC Name2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(Cl)c1C(C)Cl
InChIInChI=1S/C9H9Cl2FO/c1-5(10)8-7(13-2)4-3-6(12)9(8)11/h3-5H,1-2H3
InChIKeyHQLDIPFBLIPPJO-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.07
LogP ≤ 53.79
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

3-Chloro-2-methylanisole
CID 76749
2-(Chloromethyl)anisole
CID 81495
3-Fluoro-4-methoxybenzyl chloride
CID 2060903
2-Chloro-4-methoxytoluene
CID 6951757
1-(1-Chloroethyl)-2-methoxybenzene
CID 21398723
2-(Chloromethyl)-3,4-difluoro-1-methoxybenzene
CID 59309611
2-(Chloromethyl)-4-fluoro-1-methoxybenzene
CID 302686
5-Chloro-2-methylanisole
CID 292858
1-Chloro-2-(chloromethyl)-3-methoxybenzene
CID 13058270
2-Chloro-1-(chloromethyl)-4-methoxybenzene
CID 14771757
1-(Chloromethyl)-2-(difluoromethoxy)benzene
CID 16227576
3,5-Difluoro-2-methoxybenzyl chloride
CID 18755413

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene?
The IUPAC name of 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene (CID 67480462) is 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene.
What is the SMILES notation for 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene?
The canonical SMILES for 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene is COc1ccc(F)c(Cl)c1C(C)Cl.
What is the InChIKey of 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene?
The InChIKey is HQLDIPFBLIPPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl2FO/c1-5(10)8-7(13-2)4-3-6(12)9(8)11/h3-5H,1-2H3.
What are the key properties of 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene?
2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene has a molecular weight of 223.07 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(1-chloroethyl)-1-fluoro-4-methoxybenzene is sourced from PubChem (CID 67480462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).