3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one

C11H12ClFO2 — CID 142457879

IUPAC3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)Oc1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO2/c1-7(14)11(2,3)15-10-5-4-8(12)6-9(10)13/h4-6H,1-3H3
InChIKeyDTOYINQZERNFMQ-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.23
Rot. Bonds3

About 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one

3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one (PubChem CID 142457879) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one
PubChem CID142457879
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)Oc1ccc(Cl)cc1F
InChIInChI=1S/C11H12ClFO2/c1-7(14)11(2,3)15-10-5-4-8(12)6-9(10)13/h4-6H,1-3H3
InChIKeyDTOYINQZERNFMQ-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one?
The IUPAC name of 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one (CID 142457879) is 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one is CC(=O)C(C)(C)Oc1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one?
The InChIKey is DTOYINQZERNFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7(14)11(2,3)15-10-5-4-8(12)6-9(10)13/h4-6H,1-3H3.
What are the key properties of 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one?
3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one has a molecular weight of 230.67 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenoxy)-3-methylbutan-2-one is sourced from PubChem (CID 142457879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).