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

C13H16BrF3N2O — CID 13355633

IUPAC1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16BrF3N2O/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
InChIKeyOVOJPRJJGWUSBU-UHFFFAOYSA-N
MW353.18 g/mol
LogP3.62
Rot. Bonds3

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

1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone (PubChem CID 13355633) has the molecular formula C13H16BrF3N2O and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
PubChem CID13355633
Molecular FormulaC13H16BrF3N2O
Molecular Weight353.18 g/mol
Exact Mass352.04
IUPAC Name1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16BrF3N2O/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
InChIKeyOVOJPRJJGWUSBU-UHFFFAOYSA-N
XLogP3.62
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 53.62
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-(tert-butylamino)ethanone?
The IUPAC name of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone (CID 13355633) is 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone.
What is the SMILES notation for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
The canonical SMILES for 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone is CC(C)(C)NCC(=O)c1cc(Br)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
The InChIKey is OVOJPRJJGWUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N2O/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.
What are the key properties of 1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
1-[4-amino-3-bromo-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone has a molecular weight of 353.18 g/mol, XLogP of 3.62, 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 is sourced from PubChem (CID 13355633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).