3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one

C10H9BrF3NO — CID 115113485

IUPAC3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
SMILESNCCC(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO/c11-8-4-6(9(16)1-2-15)3-7(5-8)10(12,13)14/h3-5H,1-2,15H2
InChIKeyTZWSZRYOBXLDOM-UHFFFAOYSA-N
MW296.09 g/mol
LogP3.00
Rot. Bonds3

About 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one

3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 115113485) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
PubChem CID115113485
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
SMILESNCCC(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9BrF3NO/c11-8-4-6(9(16)1-2-15)3-7(5-8)10(12,13)14/h3-5H,1-2,15H2
InChIKeyTZWSZRYOBXLDOM-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one (CID 115113485) is 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one is NCCC(=O)c1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is TZWSZRYOBXLDOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c11-8-4-6(9(16)1-2-15)3-7(5-8)10(12,13)14/h3-5H,1-2,15H2.
What are the key properties of 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one?
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 296.09 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 115113485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).