1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride

C13H15BrClF3N2O — CID 22765861

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)CNC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O.ClH/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8;/h4-5,8,19H,1-3,6,18H2;1H
InChIKeyLYJZHGQEFALHKP-UHFFFAOYSA-N
MW387.63 g/mol
LogP3.80
Rot. Bonds4

About 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride (PubChem CID 22765861) has the molecular formula C13H15BrClF3N2O and a molecular weight of 387.63 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride
PubChem CID22765861
Molecular FormulaC13H15BrClF3N2O
Molecular Weight387.63 g/mol
Exact Mass386.00
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)CNC2CCC2)cc1C(F)(F)F
InChIInChI=1S/C13H14BrF3N2O.ClH/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8;/h4-5,8,19H,1-3,6,18H2;1H
InChIKeyLYJZHGQEFALHKP-UHFFFAOYSA-N
XLogP3.80
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.63
LogP ≤ 53.80
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-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride (CID 22765861) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride is Cl.Nc1c(Br)cc(C(=O)CNC2CCC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride?
The InChIKey is LYJZHGQEFALHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF3N2O.ClH/c14-10-5-7(4-9(12(10)18)13(15,16)17)11(20)6-19-8-2-1-3-8;/h4-5,8,19H,1-3,6,18H2;1H.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride has a molecular weight of 387.63 g/mol, XLogP of 3.80, 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-(trifluoromethyl)phenyl]-2-(cyclobutylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).