1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one

C12H15ClFNO — CID 115345698

IUPAC1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
SMILESCN(C)CCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNO/c1-15(2)7-6-9(16)8-10-11(13)4-3-5-12(10)14/h3-5H,6-8H2,1-2H3
InChIKeyRGNWYXPFGBJNGJ-UHFFFAOYSA-N
MW243.71 g/mol
LogP2.54
Rot. Bonds5

About 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one

1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one (PubChem CID 115345698) has the molecular formula C12H15ClFNO and a molecular weight of 243.71 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
PubChem CID115345698
Molecular FormulaC12H15ClFNO
Molecular Weight243.71 g/mol
Exact Mass243.08
IUPAC Name1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one
SMILESCN(C)CCC(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C12H15ClFNO/c1-15(2)7-6-9(16)8-10-11(13)4-3-5-12(10)14/h3-5H,6-8H2,1-2H3
InChIKeyRGNWYXPFGBJNGJ-UHFFFAOYSA-N
XLogP2.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.71
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(2-chloro-6-fluorophenyl)-5-methylsulfonylpentan-2-one
CID 63192120
1-(2-chloro-6-fluorophenyl)-4-(propan-2-ylamino)butan-2-one
CID 116556368
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CID 82920197
4-(4-aminophenyl)-1-(2-chloro-6-fluorophenyl)butan-2-one
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7-amino-1-(2-chloro-6-fluorophenyl)-5-ethylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one (CID 115345698) is 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one is CN(C)CCC(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one?
The InChIKey is RGNWYXPFGBJNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO/c1-15(2)7-6-9(16)8-10-11(13)4-3-5-12(10)14/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one?
1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one has a molecular weight of 243.71 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-4-(dimethylamino)butan-2-one is sourced from PubChem (CID 115345698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).