1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one

C13H17BrFNO — CID 79021474

IUPAC1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-3-16(4-2)8-7-13(17)11-9-10(14)5-6-12(11)15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNIJRGERZYQTGON-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.50
Rot. Bonds6

About 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one

1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one (PubChem CID 79021474) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one
PubChem CID79021474
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one
SMILESCCN(CC)CCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-3-16(4-2)8-7-13(17)11-9-10(14)5-6-12(11)15/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyNIJRGERZYQTGON-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-N-[2-(diethylamino)ethyl]-2-fluorobenzamide
CID 24691608
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1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
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4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
CID 43608246
1-(5-bromo-2-fluorophenyl)hex-5-yn-1-one
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3-[butyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62618359
1-(5-bromo-2-fluorophenyl)-3-cyclopentylpropan-1-one
CID 115784576
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
2-(aminomethyl)-1-(5-bromo-2-fluorophenyl)-2-ethylbutan-1-one
CID 116603875
5-bromo-N-(2-cyanoethyl)-N-ethyl-2-fluorobenzamide
CID 60955236
3-[benzyl(ethyl)amino]-1-(2-fluorophenyl)propan-1-one
CID 62618687
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CID 82050209

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one (CID 79021474) is 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one is CCN(CC)CCC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one?
The InChIKey is NIJRGERZYQTGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-3-16(4-2)8-7-13(17)11-9-10(14)5-6-12(11)15/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one?
1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one has a molecular weight of 302.19 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-3-(diethylamino)propan-1-one is sourced from PubChem (CID 79021474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).