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

C11H12BrFN2O — CID 13355541

IUPAC1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CC2)cc1Br
InChIInChI=1S/C11H12BrFN2O/c12-8-3-6(4-9(13)11(8)14)10(16)5-15-7-1-2-7/h3-4,7,15H,1-2,5,14H2
InChIKeyRSOCHJOFBUPVHJ-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.11
Rot. Bonds4

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

1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone (PubChem CID 13355541) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone
PubChem CID13355541
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CC2)cc1Br
InChIInChI=1S/C11H12BrFN2O/c12-8-3-6(4-9(13)11(8)14)10(16)5-15-7-1-2-7/h3-4,7,15H,1-2,5,14H2
InChIKeyRSOCHJOFBUPVHJ-UHFFFAOYSA-N
XLogP2.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.11
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-(cyclopropylamino)ethanone?
The IUPAC name of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone (CID 13355541) is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone?
The canonical SMILES for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone is Nc1c(F)cc(C(=O)CNC2CC2)cc1Br.
What is the InChIKey of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone?
The InChIKey is RSOCHJOFBUPVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c12-8-3-6(4-9(13)11(8)14)10(16)5-15-7-1-2-7/h3-4,7,15H,1-2,5,14H2.
What are the key properties of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone?
1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopropylamino)ethanone has a molecular weight of 287.13 g/mol, XLogP of 2.11, 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-(cyclopropylamino)ethanone is sourced from PubChem (CID 13355541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).