1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one

C14H19BrFNO — CID 79063196

IUPAC1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
SMILESCCC(C)(C(=O)Cc1ccc(F)cc1Br)N(C)C
InChIInChI=1S/C14H19BrFNO/c1-5-14(2,17(3)4)13(18)8-10-6-7-11(16)9-12(10)15/h6-7,9H,5,8H2,1-4H3
InChIKeyHJQQZDDIRLJDRU-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.43
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one

1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one (PubChem CID 79063196) has the molecular formula C14H19BrFNO and a molecular weight of 316.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
PubChem CID79063196
Molecular FormulaC14H19BrFNO
Molecular Weight316.21 g/mol
Exact Mass315.06
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
SMILESCCC(C)(C(=O)Cc1ccc(F)cc1Br)N(C)C
InChIInChI=1S/C14H19BrFNO/c1-5-14(2,17(3)4)13(18)8-10-6-7-11(16)9-12(10)15/h6-7,9H,5,8H2,1-4H3
InChIKeyHJQQZDDIRLJDRU-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
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
3-(dimethylamino)-1-(3-fluorophenyl)-3-methylpentan-2-one
CID 79062956
1-(2-bromo-5-fluorophenyl)-3-(dimethylamino)-3-ethylpentan-2-one
CID 79061427
3-(4-aminophenyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-2-one
CID 116598686
1-(2-bromo-4-fluorophenyl)-3-methyl-3-piperazin-1-ylbutan-2-one
CID 116599131
1-(4-chloro-3-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one
CID 107884029
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
1-(2-chloro-4-fluorophenyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047987
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
2-(2-bromo-5-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 75430590
2-(2-bromo-4-fluorophenyl)-1-(3-bromophenyl)ethanone
CID 63411397

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one (CID 79063196) is 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one is CCC(C)(C(=O)Cc1ccc(F)cc1Br)N(C)C.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one?
The InChIKey is HJQQZDDIRLJDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO/c1-5-14(2,17(3)4)13(18)8-10-6-7-11(16)9-12(10)15/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one?
1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one has a molecular weight of 316.21 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-(dimethylamino)-3-methylpentan-2-one is sourced from PubChem (CID 79063196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).