2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone

C14H19BrFNO2 — CID 22929903

IUPAC2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone
SMILESCOc1c(N(C)C)cc(C(=O)CBr)cc1C(C)(C)F
InChIInChI=1S/C14H19BrFNO2/c1-14(2,16)10-6-9(12(18)8-15)7-11(17(3)4)13(10)19-5/h6-7H,8H2,1-5H3
InChIKeyGBZBYGYLJKWSOI-UHFFFAOYSA-N
MW332.21 g/mol
LogP3.54
Rot. Bonds5

About 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone

2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone (PubChem CID 22929903) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone
PubChem CID22929903
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Name2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone
SMILESCOc1c(N(C)C)cc(C(=O)CBr)cc1C(C)(C)F
InChIInChI=1S/C14H19BrFNO2/c1-14(2,16)10-6-9(12(18)8-15)7-11(17(3)4)13(10)19-5/h6-7H,8H2,1-5H3
InChIKeyGBZBYGYLJKWSOI-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone (CID 22929903) is 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone is COc1c(N(C)C)cc(C(=O)CBr)cc1C(C)(C)F.
What is the InChIKey of 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone?
The InChIKey is GBZBYGYLJKWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-14(2,16)10-6-9(12(18)8-15)7-11(17(3)4)13(10)19-5/h6-7H,8H2,1-5H3.
What are the key properties of 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone?
2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone has a molecular weight of 332.21 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-(dimethylamino)-5-(2-fluoropropan-2-yl)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 22929903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).