1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one

C12H14ClFO — CID 146009446

IUPAC1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFO/c1-12(2,3)7-11(15)9-5-4-8(14)6-10(9)13/h4-6H,7H2,1-3H3
InChIKeyZZKWVZILPHJHSO-UHFFFAOYSA-N
MW228.69 g/mol
LogP4.10
Rot. Bonds2

About 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one

1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one (PubChem CID 146009446) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
PubChem CID146009446
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C12H14ClFO/c1-12(2,3)7-11(15)9-5-4-8(14)6-10(9)13/h4-6H,7H2,1-3H3
InChIKeyZZKWVZILPHJHSO-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one (CID 146009446) is 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one?
The InChIKey is ZZKWVZILPHJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-12(2,3)7-11(15)9-5-4-8(14)6-10(9)13/h4-6H,7H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one?
1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one has a molecular weight of 228.69 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one is sourced from PubChem (CID 146009446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).