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

C12H15BrClF3N2O — CID 22765886

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride
SMILESCC(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H14BrF3N2O.ClH/c1-6(2)18-5-10(19)7-3-8(12(14,15)16)11(17)9(13)4-7;/h3-4,6,18H,5,17H2,1-2H3;1H
InChIKeyIYRZNZDYNCMRHP-UHFFFAOYSA-N
MW375.62 g/mol
LogP3.65
Rot. Bonds4

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

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride (PubChem CID 22765886) has the molecular formula C12H15BrClF3N2O and a molecular weight of 375.62 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride
PubChem CID22765886
Molecular FormulaC12H15BrClF3N2O
Molecular Weight375.62 g/mol
Exact Mass374.00
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride
SMILESCC(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H14BrF3N2O.ClH/c1-6(2)18-5-10(19)7-3-8(12(14,15)16)11(17)9(13)4-7;/h3-4,6,18H,5,17H2,1-2H3;1H
InChIKeyIYRZNZDYNCMRHP-UHFFFAOYSA-N
XLogP3.65
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.62
LogP ≤ 53.65
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-(propan-2-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride (CID 22765886) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride is CC(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-(propan-2-ylamino)ethanone;hydrochloride?
The InChIKey is IYRZNZDYNCMRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O.ClH/c1-6(2)18-5-10(19)7-3-8(12(14,15)16)11(17)9(13)4-7;/h3-4,6,18H,5,17H2,1-2H3;1H.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)ethanone;hydrochloride has a molecular weight of 375.62 g/mol, XLogP of 3.65, 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-(propan-2-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).