1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one

C14H18ClFO — CID 63034237

IUPAC1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFO/c1-14(2,3)7-6-12(17)8-10-4-5-11(16)9-13(10)15/h4-5,9H,6-8H2,1-3H3
InChIKeyLUBXEBYHUPWNOR-UHFFFAOYSA-N
MW256.75 g/mol
LogP4.42
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one

1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one (PubChem CID 63034237) has the molecular formula C14H18ClFO and a molecular weight of 256.75 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
PubChem CID63034237
Molecular FormulaC14H18ClFO
Molecular Weight256.75 g/mol
Exact Mass256.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)CCC(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C14H18ClFO/c1-14(2,3)7-6-12(17)8-10-4-5-11(16)9-13(10)15/h4-5,9H,6-8H2,1-3H3
InChIKeyLUBXEBYHUPWNOR-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.75
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-chloro-4-fluorophenyl)-5-hydroxypentan-2-one
CID 106677431
1-(2-chloro-4-fluorophenyl)-5-methylsulfonylpentan-2-one
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1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
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1-(2-chloro-4-fluorophenyl)-3-(2-chlorophenyl)propan-2-one
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5-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
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1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
7-amino-1-(2-chloro-4-fluorophenyl)-5-ethylheptan-2-one
CID 116578233
1-(2-chloro-4-fluorophenyl)-4-phenoxybutan-2-one
CID 62622233
1-(2-chloro-4-fluorophenyl)-4-(ethylamino)pentan-2-one
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2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one (CID 63034237) is 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one is CC(C)(C)CCC(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one?
The InChIKey is LUBXEBYHUPWNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFO/c1-14(2,3)7-6-12(17)8-10-4-5-11(16)9-13(10)15/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one?
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one has a molecular weight of 256.75 g/mol, XLogP of 4.42, 4 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)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 63034237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).