4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one

C10H11BrFNO — CID 116553327

IUPAC4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
SMILESNCCCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H11BrFNO/c11-7-3-4-9(12)8(6-7)10(14)2-1-5-13/h3-4,6H,1-2,5,13H2
InChIKeyHITMQCARMDMWTA-UHFFFAOYSA-N
MW260.11 g/mol
LogP2.51
Rot. Bonds4

About 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one

4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one (PubChem CID 116553327) has the molecular formula C10H11BrFNO and a molecular weight of 260.11 g/mol. Its IUPAC name is 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
PubChem CID116553327
Molecular FormulaC10H11BrFNO
Molecular Weight260.11 g/mol
Exact Mass259.00
IUPAC Name4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
SMILESNCCCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C10H11BrFNO/c11-7-3-4-9(12)8(6-7)10(14)2-1-5-13/h3-4,6H,1-2,5,13H2
InChIKeyHITMQCARMDMWTA-UHFFFAOYSA-N
XLogP2.51
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one?
The IUPAC name of 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one (CID 116553327) is 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one.
What is the SMILES notation for 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one?
The canonical SMILES for 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one is NCCCC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one?
The InChIKey is HITMQCARMDMWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO/c11-7-3-4-9(12)8(6-7)10(14)2-1-5-13/h3-4,6H,1-2,5,13H2.
What are the key properties of 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one?
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one has a molecular weight of 260.11 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one is sourced from PubChem (CID 116553327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).