4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane

C13H15Cl2FO — CID 63016065

IUPAC4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
SMILESFc1cccc(Cl)c1CC(Cl)C1CCOCC1
InChIInChI=1S/C13H15Cl2FO/c14-11-2-1-3-13(16)10(11)8-12(15)9-4-6-17-7-5-9/h1-3,9,12H,4-8H2
InChIKeyPAAXNWODEZEOQY-UHFFFAOYSA-N
MW277.17 g/mol
LogP4.06
Rot. Bonds3

About 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane

4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane (PubChem CID 63016065) has the molecular formula C13H15Cl2FO and a molecular weight of 277.17 g/mol. Its IUPAC name is 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane.

Molecular Properties

Compound Name4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
PubChem CID63016065
Molecular FormulaC13H15Cl2FO
Molecular Weight277.17 g/mol
Exact Mass276.05
IUPAC Name4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane
SMILESFc1cccc(Cl)c1CC(Cl)C1CCOCC1
InChIInChI=1S/C13H15Cl2FO/c14-11-2-1-3-13(16)10(11)8-12(15)9-4-6-17-7-5-9/h1-3,9,12H,4-8H2
InChIKeyPAAXNWODEZEOQY-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 54.06
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

2-[2-(4-tert-butylcyclohexyl)-2-chloroethyl]-1-chloro-3-fluorobenzene
CID 63518313
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]-3-methyloxane
CID 114241696
2-(2-chloro-6-fluorophenyl)-1-cyclopropylethanamine
CID 61078474
2-(2-chloro-6-fluorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 61276626
1-chloro-2-[2-chloro-2-(2-methylcyclopentyl)ethyl]-3-fluorobenzene
CID 107183519
1-chloro-2-(2-chloro-3-cyclohexylpropyl)-3-fluorobenzene
CID 63517970
4-[1-chloro-2-(4-fluorophenyl)ethyl]oxane
CID 63017396
1-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
1-(2-chloro-6-fluorophenyl)-3-cyclopropylbutan-2-amine
CID 83153746
2-(2-chloro-6-fluorophenyl)-1-cyclopentyl-N-ethylethanamine
CID 61079872
2-(2,3-difluorophenyl)-1-(oxan-4-yl)ethanol
CID 65149953
2-(2-chloro-6-fluorophenyl)-1-cyclohexyl-N-ethylethanamine
CID 63413792

Frequently Asked Questions

What is the IUPAC name of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane?
The IUPAC name of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane (CID 63016065) is 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane.
What is the SMILES notation for 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane?
The canonical SMILES for 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane is Fc1cccc(Cl)c1CC(Cl)C1CCOCC1.
What is the InChIKey of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane?
The InChIKey is PAAXNWODEZEOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2FO/c14-11-2-1-3-13(16)10(11)8-12(15)9-4-6-17-7-5-9/h1-3,9,12H,4-8H2.
What are the key properties of 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane?
4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane has a molecular weight of 277.17 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-chloro-2-(2-chloro-6-fluorophenyl)ethyl]oxane is sourced from PubChem (CID 63016065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).