1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane

C12H15Cl2FO2 — CID 143190128

IUPAC1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane
SMILESCC.CC(=O)OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C10H9Cl2FO2.C2H6/c1-5(15-6(2)14)9-7(11)3-4-8(13)10(9)12;1-2/h3-5H,1-2H3;1-2H3
InChIKeyPGWMXPZOKMQGNE-UHFFFAOYSA-N
MW281.15 g/mol
LogP4.78
Rot. Bonds2

About 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane

1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane (PubChem CID 143190128) has the molecular formula C12H15Cl2FO2 and a molecular weight of 281.15 g/mol. Its IUPAC name is 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane.

Molecular Properties

Compound Name1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane
PubChem CID143190128
Molecular FormulaC12H15Cl2FO2
Molecular Weight281.15 g/mol
Exact Mass280.04
IUPAC Name1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane
SMILESCC.CC(=O)OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C10H9Cl2FO2.C2H6/c1-5(15-6(2)14)9-7(11)3-4-8(13)10(9)12;1-2/h3-5H,1-2H3;1-2H3
InChIKeyPGWMXPZOKMQGNE-UHFFFAOYSA-N
XLogP4.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane?
The IUPAC name of 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane (CID 143190128) is 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane.
What is the SMILES notation for 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane?
The canonical SMILES for 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane is CC.CC(=O)OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane?
The InChIKey is PGWMXPZOKMQGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2FO2.C2H6/c1-5(15-6(2)14)9-7(11)3-4-8(13)10(9)12;1-2/h3-5H,1-2H3;1-2H3.
What are the key properties of 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane?
1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane has a molecular weight of 281.15 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-3-fluorophenyl)ethyl acetate;ethane is sourced from PubChem (CID 143190128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).