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

C12H13BrClF3N2O — CID 22765835

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)CNC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N2O.ClH/c13-9-4-6(10(19)5-18-7-1-2-7)3-8(11(9)17)12(14,15)16;/h3-4,7,18H,1-2,5,17H2;1H
InChIKeyHIEUUDCCSRBCGQ-UHFFFAOYSA-N
MW373.60 g/mol
LogP3.41
Rot. Bonds4

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

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride (PubChem CID 22765835) has the molecular formula C12H13BrClF3N2O and a molecular weight of 373.60 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride
PubChem CID22765835
Molecular FormulaC12H13BrClF3N2O
Molecular Weight373.60 g/mol
Exact Mass371.99
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride
SMILESCl.Nc1c(Br)cc(C(=O)CNC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H12BrF3N2O.ClH/c13-9-4-6(10(19)5-18-7-1-2-7)3-8(11(9)17)12(14,15)16;/h3-4,7,18H,1-2,5,17H2;1H
InChIKeyHIEUUDCCSRBCGQ-UHFFFAOYSA-N
XLogP3.41
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.60
LogP ≤ 53.41
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-(cyclopropylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride (CID 22765835) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride is Cl.Nc1c(Br)cc(C(=O)CNC2CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride?
The InChIKey is HIEUUDCCSRBCGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2O.ClH/c13-9-4-6(10(19)5-18-7-1-2-7)3-8(11(9)17)12(14,15)16;/h3-4,7,18H,1-2,5,17H2;1H.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone;hydrochloride has a molecular weight of 373.60 g/mol, XLogP of 3.41, 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-(cyclopropylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).