1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one

C12H13Cl2FO2 — CID 13019443

IUPAC1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(CF)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2FO2/c1-12(2,7-15)11(16)6-17-10-4-3-8(13)5-9(10)14/h3-5H,6-7H2,1-2H3
InChIKeyCZPPVRXLNXVURW-UHFFFAOYSA-N
MW279.14 g/mol
LogP3.94
Rot. Bonds5

About 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one

1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one (PubChem CID 13019443) has the molecular formula C12H13Cl2FO2 and a molecular weight of 279.14 g/mol. Its IUPAC name is 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
PubChem CID13019443
Molecular FormulaC12H13Cl2FO2
Molecular Weight279.14 g/mol
Exact Mass278.03
IUPAC Name1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one
SMILESCC(C)(CF)C(=O)COc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl2FO2/c1-12(2,7-15)11(16)6-17-10-4-3-8(13)5-9(10)14/h3-5H,6-7H2,1-2H3
InChIKeyCZPPVRXLNXVURW-UHFFFAOYSA-N
XLogP3.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.14
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one (CID 13019443) is 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one is CC(C)(CF)C(=O)COc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
The InChIKey is CZPPVRXLNXVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2FO2/c1-12(2,7-15)11(16)6-17-10-4-3-8(13)5-9(10)14/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one?
1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one has a molecular weight of 279.14 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenoxy)-4-fluoro-3,3-dimethylbutan-2-one is sourced from PubChem (CID 13019443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).