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

C13H17BrClF3N2O — CID 86736063

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16BrF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,19H,6,18H2,1-3H3;1H
InChIKeyAIJGYQGINIJOAO-UHFFFAOYSA-N
MW389.64 g/mol
LogP4.04
Rot. Bonds3

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

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride (PubChem CID 86736063) has the molecular formula C13H17BrClF3N2O and a molecular weight of 389.64 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride
PubChem CID86736063
Molecular FormulaC13H17BrClF3N2O
Molecular Weight389.64 g/mol
Exact Mass388.02
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16BrF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,19H,6,18H2,1-3H3;1H
InChIKeyAIJGYQGINIJOAO-UHFFFAOYSA-N
XLogP4.04
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.64
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4'-Amino-3'-bromo-2-cyclopropylamino-5'-fluoro-acetophenone
CID 13355541
1-(4-Amino-3-bromo-5-fluorophenyl)-2-(cyclobutylamino)ethanone
CID 13355546
4'-Amino-3'-bromo-2-cyclopentylamino-5'-fluoroacetophenone
CID 13355548
4'-Amino-3'-bromo-2-cyclohexylamino-5'-fluoroacetophenone
CID 13355549
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone;hydrochloride
CID 22765828
4'-Amino-3'-bromo-2-cyclopropylamino-5'-trifluoromethyl-acetophenone hydrochloride
CID 22765835
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
CID 22765851
4'-Amino-3'-bromo-2-cyclobutylamino-5'-trifluoromethyl-acetophenone hydrochloride
CID 22765861
4'-Amino-3'-bromo-2-isopropylamino-5'-trifluoromethyl-acetophenone hydrochloride
CID 22765886
(3R)-3-[[4-amino-3-bromo-5-(trifluoromethyl)phenyl]methyl]-6-(4-methylpiperidin-1-yl)hexan-2-one
CID 143122230
2-(4-amino-3-bromo-5-fluorophenyl)-N-tert-butyl-2-oxoacetamide
CID 153879279
1-[4-Amino-3-bromo-5-(trifluoromethyl)phenyl]-2-[ethyl(methyl)amino]ethanone;hydrochloride
CID 161376470

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride (CID 86736063) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride is CC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
The InChIKey is AIJGYQGINIJOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,19H,6,18H2,1-3H3;1H.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride has a molecular weight of 389.64 g/mol, XLogP of 4.04, 3 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-(tert-butylamino)ethanone;hydrochloride is sourced from PubChem (CID 86736063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).