1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one

C14H19BrFNO — CID 106644862

IUPAC1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
SMILESCCC(CC)(C(=O)c1cccc(Br)c1F)N(C)C
InChIInChI=1S/C14H19BrFNO/c1-5-14(6-2,17(3)4)13(18)10-8-7-9-11(15)12(10)16/h7-9H,5-6H2,1-4H3
InChIKeyGXALXKAKIMLRSD-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one

1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one (PubChem CID 106644862) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
PubChem CID106644862
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
SMILESCCC(CC)(C(=O)c1cccc(Br)c1F)N(C)C
InChIInChI=1S/C14H19BrFNO/c1-5-14(6-2,17(3)4)13(18)10-8-7-9-11(15)12(10)16/h7-9H,5-6H2,1-4H3
InChIKeyGXALXKAKIMLRSD-UHFFFAOYSA-N
XLogP3.89
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-(diethylamino)-2-methylbutan-1-one
CID 106644859
1-(2-chlorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one
CID 79062329
3-bromo-2-fluoro-N,N-dimethylbenzamide
CID 59375042
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 106647523
2-(3-bromo-2-fluorophenyl)-N,N-dimethyl-2-oxoacetamide
CID 175978103
3-bromo-2-fluoro-N-methyl-N-propan-2-ylbenzamide
CID 106544486
3-bromo-N-[3-(bromomethyl)pentan-3-yl]-2-fluorobenzamide
CID 114020482
3-bromo-2-fluoro-N-methyl-N-prop-2-enylbenzamide
CID 106547679
2-(azepan-1-yl)-1-(3-bromo-2-fluorophenyl)-2-methylpropan-1-one
CID 106644857
2-amino-1-(3-bromo-2-fluorophenyl)-2-cyclopropylpropan-1-one
CID 106647121
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one
CID 106647287

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one (CID 106644862) is 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one is CCC(CC)(C(=O)c1cccc(Br)c1F)N(C)C.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
The InChIKey is GXALXKAKIMLRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-5-14(6-2,17(3)4)13(18)10-8-7-9-11(15)12(10)16/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one?
1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one has a molecular weight of 316.21 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-2-(dimethylamino)-2-ethylbutan-1-one is sourced from PubChem (CID 106644862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).