1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one

C14H18BrFO2 — CID 106644954

IUPAC1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one
SMILESCCOC(C(=O)c1cccc(Br)c1F)C(C)(C)C
InChIInChI=1S/C14H18BrFO2/c1-5-18-13(14(2,3)4)12(17)9-7-6-8-10(15)11(9)16/h6-8,13H,5H2,1-4H3
InChIKeyJXDUJVGUIKNNTK-UHFFFAOYSA-N
MW317.20 g/mol
LogP4.22
Rot. Bonds4

About 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one

1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one (PubChem CID 106644954) has the molecular formula C14H18BrFO2 and a molecular weight of 317.20 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one
PubChem CID106644954
Molecular FormulaC14H18BrFO2
Molecular Weight317.20 g/mol
Exact Mass316.05
IUPAC Name1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one
SMILESCCOC(C(=O)c1cccc(Br)c1F)C(C)(C)C
InChIInChI=1S/C14H18BrFO2/c1-5-18-13(14(2,3)4)12(17)9-7-6-8-10(15)11(9)16/h6-8,13H,5H2,1-4H3
InChIKeyJXDUJVGUIKNNTK-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2-fluorophenyl)-2-ethoxypentan-1-one
CID 106644947
1-(3-bromo-2-fluorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 106647523
3-amino-1-(3-bromo-2-fluorophenyl)-2-methylbutan-1-one
CID 106647287
3-bromo-N-ethoxy-2-fluorobenzamide
CID 106547791
1-(2,6-difluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-one
CID 114931445
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
2-ethoxy-1-(3-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 116709839
1-(3-bromo-2-fluorophenyl)-2-(diethylamino)-2-methylbutan-1-one
CID 106644859
2-bromo-1-(3-bromo-2-ethoxyphenyl)propan-1-one
CID 134618841
2-(3-bromo-2-fluorobenzoyl)-4-methylpentanenitrile
CID 107955977
2-ethoxy-3,3-dimethyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116709920
ethyl 2-(3-bromo-2-fluorophenyl)butanoate
CID 106646487

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one (CID 106644954) is 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one is CCOC(C(=O)c1cccc(Br)c1F)C(C)(C)C.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one?
The InChIKey is JXDUJVGUIKNNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFO2/c1-5-18-13(14(2,3)4)12(17)9-7-6-8-10(15)11(9)16/h6-8,13H,5H2,1-4H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one?
1-(3-bromo-2-fluorophenyl)-2-ethoxy-3,3-dimethylbutan-1-one has a molecular weight of 317.20 g/mol, XLogP of 4.22, 4 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-ethoxy-3,3-dimethylbutan-1-one is sourced from PubChem (CID 106644954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).