3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one

C10H11BrFNO — CID 116551805

IUPAC3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
SMILESCC(N)C(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO/c1-6(13)10(14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4,13H2,1H3
InChIKeyZZYFSEJLHXKEOB-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.05
Rot. Bonds3

About 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one

3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one (PubChem CID 116551805) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one.

Molecular Properties

Compound Name3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
PubChem CID116551805
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
SMILESCC(N)C(=O)Cc1ccc(Br)cc1F
InChIInChI=1S/C10H11BrFNO/c1-6(13)10(14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4,13H2,1H3
InChIKeyZZYFSEJLHXKEOB-UHFFFAOYSA-N
XLogP2.05
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-(4-bromo-2-fluorophenyl)-2,3-dimethylbutanoic acid
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4-amino-1-(4-bromo-2-fluorophenyl)-4-phenylbutan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one?
The IUPAC name of 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one (CID 116551805) is 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one.
What is the SMILES notation for 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one?
The canonical SMILES for 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one is CC(N)C(=O)Cc1ccc(Br)cc1F.
What is the InChIKey of 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one?
The InChIKey is ZZYFSEJLHXKEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO/c1-6(13)10(14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4,13H2,1H3.
What are the key properties of 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one?
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one has a molecular weight of 260.11 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one is sourced from PubChem (CID 116551805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).