1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one

C11H11Cl2FO — CID 146009509

IUPAC1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(Cl)cc(F)c1Cl
InChIInChI=1S/C11H11Cl2FO/c1-11(2,3)10(15)7-4-6(12)5-8(14)9(7)13/h4-5H,1-3H3
InChIKeyYITOBVBMLMBDGW-UHFFFAOYSA-N
MW249.11 g/mol
LogP4.36
Rot. Bonds1

About 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one

1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one (PubChem CID 146009509) has the molecular formula C11H11Cl2FO and a molecular weight of 249.11 g/mol. Its IUPAC name is 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one
PubChem CID146009509
Molecular FormulaC11H11Cl2FO
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)c1cc(Cl)cc(F)c1Cl
InChIInChI=1S/C11H11Cl2FO/c1-11(2,3)10(15)7-4-6(12)5-8(14)9(7)13/h4-5H,1-3H3
InChIKeyYITOBVBMLMBDGW-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one (CID 146009509) is 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)c1cc(Cl)cc(F)c1Cl.
What is the InChIKey of 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one?
The InChIKey is YITOBVBMLMBDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2FO/c1-11(2,3)10(15)7-4-6(12)5-8(14)9(7)13/h4-5H,1-3H3.
What are the key properties of 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one?
1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one has a molecular weight of 249.11 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-3-fluorophenyl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 146009509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).