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

C13H16BrFN2O — CID 13355548

IUPAC1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CCCC2)cc1Br
InChIInChI=1S/C13H16BrFN2O/c14-10-5-8(6-11(15)13(10)16)12(18)7-17-9-3-1-2-4-9/h5-6,9,17H,1-4,7,16H2
InChIKeyHAQFBJPVBJNEDJ-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.89
Rot. Bonds4

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

1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone (PubChem CID 13355548) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone.

Molecular Properties

Compound Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone
PubChem CID13355548
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone
SMILESNc1c(F)cc(C(=O)CNC2CCCC2)cc1Br
InChIInChI=1S/C13H16BrFN2O/c14-10-5-8(6-11(15)13(10)16)12(18)7-17-9-3-1-2-4-9/h5-6,9,17H,1-4,7,16H2
InChIKeyHAQFBJPVBJNEDJ-UHFFFAOYSA-N
XLogP2.89
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.89
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-(cyclopentylamino)ethanone?
The IUPAC name of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone (CID 13355548) is 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone.
What is the SMILES notation for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone?
The canonical SMILES for 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone is Nc1c(F)cc(C(=O)CNC2CCCC2)cc1Br.
What is the InChIKey of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone?
The InChIKey is HAQFBJPVBJNEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c14-10-5-8(6-11(15)13(10)16)12(18)7-17-9-3-1-2-4-9/h5-6,9,17H,1-4,7,16H2.
What are the key properties of 1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone?
1-(4-amino-3-bromo-5-fluorophenyl)-2-(cyclopentylamino)ethanone has a molecular weight of 315.19 g/mol, XLogP of 2.89, 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-(cyclopentylamino)ethanone is sourced from PubChem (CID 13355548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).