5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one

C16H23BrFNO — CID 116582799

IUPAC5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C16H23BrFNO/c1-2-3-12(8-9-19)4-7-15(20)10-13-5-6-14(18)11-16(13)17/h5-6,11-12H,2-4,7-10,19H2,1H3
InChIKeyFREGSGWVMBDMAA-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.25
Rot. Bonds9

About 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one

5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one (PubChem CID 116582799) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one.

Molecular Properties

Compound Name5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one
PubChem CID116582799
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC Name5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one
SMILESCCCC(CCN)CCC(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C16H23BrFNO/c1-2-3-12(8-9-19)4-7-15(20)10-13-5-6-14(18)11-16(13)17/h5-6,11-12H,2-4,7-10,19H2,1H3
InChIKeyFREGSGWVMBDMAA-UHFFFAOYSA-N
XLogP4.25
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-amino-1-(2-chloro-4-fluorophenyl)-5-ethylheptan-2-one
CID 116578233
5-(2-aminoethyl)-1-(2-chloro-3-fluorophenyl)octan-2-one
CID 116582948
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
5-(2-aminoethyl)-1-(2-chlorophenyl)octan-2-one
CID 116582920
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
CID 116596500
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
5-(2-aminoethyl)-1-(3-methylphenyl)octan-2-one
CID 116582892
7-amino-1-(5-bromo-2-methoxyphenyl)-5-ethylheptan-2-one
CID 116578332
1-(2-bromo-4-fluorophenyl)hexan-3-amine
CID 43370453
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
3-[(2-bromo-4-fluorophenyl)methylsulfinyl]butan-1-amine
CID 81195511
4-(2-aminoethyl)-1-(4-methylphenyl)heptan-1-one
CID 116582789

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one?
The IUPAC name of 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one (CID 116582799) is 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one.
What is the SMILES notation for 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one?
The canonical SMILES for 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one is CCCC(CCN)CCC(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one?
The InChIKey is FREGSGWVMBDMAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-2-3-12(8-9-19)4-7-15(20)10-13-5-6-14(18)11-16(13)17/h5-6,11-12H,2-4,7-10,19H2,1H3.
What are the key properties of 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one?
5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one has a molecular weight of 344.27 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminoethyl)-1-(2-bromo-4-fluorophenyl)octan-2-one is sourced from PubChem (CID 116582799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).