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

C14H19BrClF3N2O — CID 22765851

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
SMILESCCC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H18BrF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,20H,4,7,19H2,1-3H3;1H
InChIKeyLPXIXLKTFRAOQN-UHFFFAOYSA-N
MW403.67 g/mol
LogP4.43
Rot. Bonds5

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

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride (PubChem CID 22765851) has the molecular formula C14H19BrClF3N2O and a molecular weight of 403.67 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
PubChem CID22765851
Molecular FormulaC14H19BrClF3N2O
Molecular Weight403.67 g/mol
Exact Mass402.03
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
SMILESCCC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C14H18BrF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,20H,4,7,19H2,1-3H3;1H
InChIKeyLPXIXLKTFRAOQN-UHFFFAOYSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.67
LogP ≤ 54.43
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-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride (CID 22765851) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride is CCC(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-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
The InChIKey is LPXIXLKTFRAOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N2O.ClH/c1-4-13(2,3)20-7-11(21)8-5-9(14(16,17)18)12(19)10(15)6-8;/h5-6,20H,4,7,19H2,1-3H3;1H.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride has a molecular weight of 403.67 g/mol, XLogP of 4.43, 5 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-(2-methylbutan-2-ylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).