1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one

C12H14ClFO — CID 24724053

IUPAC1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-4-12(2,3)11(15)8-5-9(13)7-10(14)6-8/h5-7H,4H2,1-3H3
InChIKeyVZTVURXVCVIHAH-UHFFFAOYSA-N
MW228.69 g/mol
LogP4.10
Rot. Bonds3

About 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one

1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one (PubChem CID 24724053) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one
PubChem CID24724053
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)c1cc(F)cc(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-4-12(2,3)11(15)8-5-9(13)7-10(14)6-8/h5-7H,4H2,1-3H3
InChIKeyVZTVURXVCVIHAH-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one (CID 24724053) is 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)c1cc(F)cc(Cl)c1.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one?
The InChIKey is VZTVURXVCVIHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-4-12(2,3)11(15)8-5-9(13)7-10(14)6-8/h5-7H,4H2,1-3H3.
What are the key properties of 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one?
1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one has a molecular weight of 228.69 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-2,2-dimethylbutan-1-one is sourced from PubChem (CID 24724053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).