1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one

C13H17ClFNO — CID 79047987

IUPAC1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
SMILESCN(C)C(C)(C)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-13(2,16(3)4)12(17)7-9-5-6-10(15)8-11(9)14/h5-6,8H,7H2,1-4H3
InChIKeyHRJLONUINUDENM-UHFFFAOYSA-N
MW257.74 g/mol
LogP2.93
Rot. Bonds4

About 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one

1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one (PubChem CID 79047987) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
PubChem CID79047987
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
SMILESCN(C)C(C)(C)C(=O)Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H17ClFNO/c1-13(2,16(3)4)12(17)7-9-5-6-10(15)8-11(9)14/h5-6,8H,7H2,1-4H3
InChIKeyHRJLONUINUDENM-UHFFFAOYSA-N
XLogP2.93
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047983
2-(2-chloro-4-fluorophenyl)-N,N-dimethylacetamide
CID 126789693
3-amino-1-(2-chloro-4-fluorophenyl)-3-methylhexan-2-one
CID 116557072
N,N'-bis[(2-chloro-4-fluorophenyl)methyl]-N,N'-dimethyloxamide
CID 166179956
1-(2-chloro-4-fluorophenyl)-5,5-dimethylhexan-2-one
CID 63034237
3-amino-1-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 116611484
1-(4-tert-butylphenyl)-2-(2-chloro-4-fluorophenyl)ethanone
CID 63410452
5-(2-chloro-4-fluorophenyl)-4,4-dimethylpentan-2-one
CID 64715292
1-(2,6-dichlorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79046022
3-amino-1-(2-chloro-5-fluorophenyl)-3-methylbutan-2-one
CID 96600920
1-(2-chloro-4-fluorophenyl)-3-methyl-3-piperidin-3-ylbutan-2-one
CID 116611204
1-(2-chloro-4-fluorophenyl)-3-(2-chlorophenyl)propan-2-one
CID 55096413

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one (CID 79047987) is 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one is CN(C)C(C)(C)C(=O)Cc1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one?
The InChIKey is HRJLONUINUDENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-13(2,16(3)4)12(17)7-9-5-6-10(15)8-11(9)14/h5-6,8H,7H2,1-4H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one?
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one has a molecular weight of 257.74 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one is sourced from PubChem (CID 79047987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).