1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone

C12H14BrFN2O — CID 13355546

IUPAC1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CCC2)cc1Br
InChIInChI=1S/C12H14BrFN2O/c13-9-4-7(5-10(14)12(9)15)11(17)6-16-8-2-1-3-8/h4-5,8,16H,1-3,6,15H2
InChIKeyYROPRCRYFNHPTM-UHFFFAOYSA-N
MW301.16 g/mol
LogP2.50
Rot. Bonds4

About 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone

1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone (PubChem CID 13355546) has the molecular formula C12H14BrFN2O and a molecular weight of 301.16 g/mol. Its IUPAC name is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone
PubChem CID13355546
Molecular FormulaC12H14BrFN2O
Molecular Weight301.16 g/mol
Exact Mass300.03
IUPAC Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CCC2)cc1Br
InChIInChI=1S/C12H14BrFN2O/c13-9-4-7(5-10(14)12(9)15)11(17)6-16-8-2-1-3-8/h4-5,8,16H,1-3,6,15H2
InChIKeyYROPRCRYFNHPTM-UHFFFAOYSA-N
XLogP2.50
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.16
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone?
The IUPAC name of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone (CID 13355546) is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone?
The canonical SMILES for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone is Nc1c(F)cc(C(=O)CNC2CCC2)cc1Br.
What is the InChIKey of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone?
The InChIKey is YROPRCRYFNHPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN2O/c13-9-4-7(5-10(14)12(9)15)11(17)6-16-8-2-1-3-8/h4-5,8,16H,1-3,6,15H2.
What are the key properties of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone?
1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone has a molecular weight of 301.16 g/mol, XLogP of 2.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone is sourced from PubChem (CID 13355546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).