1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone

C15H11BrF3NO — CID 116597104

IUPAC1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1cc(Br)cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H11BrF3NO/c16-12-6-10(7-13(20)8-12)14(21)5-9-2-1-3-11(4-9)15(17,18)19/h1-4,6-8H,5,20H2
InChIKeyBSZWXITUTUUFIM-UHFFFAOYSA-N
MW358.16 g/mol
LogP4.48
Rot. Bonds3

About 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 116597104) has the molecular formula C15H11BrF3NO and a molecular weight of 358.16 g/mol. Its IUPAC name is 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID116597104
Molecular FormulaC15H11BrF3NO
Molecular Weight358.16 g/mol
Exact Mass357.00
IUPAC Name1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESNc1cc(Br)cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H11BrF3NO/c16-12-6-10(7-13(20)8-12)14(21)5-9-2-1-3-11(4-9)15(17,18)19/h1-4,6-8H,5,20H2
InChIKeyBSZWXITUTUUFIM-UHFFFAOYSA-N
XLogP4.48
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.16
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116548555
1-(3,5-dichlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966350
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
1-(5-bromo-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966371
1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836
1-(3-amino-5-bromophenyl)-2-(2-amino-4-pyridinyl)ethanone
CID 116597144
1-[4-(4-fluorophenyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 57090023
1-[2-(aminomethyl)-4-pyridinyl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116601811
2-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]ethanone
CID 60798946
[3-(trifluoromethyl)phenyl]methyl 3-aminobenzoate
CID 60665378
3-amino-1-[3-bromo-5-(trifluoromethyl)phenyl]propan-1-one
CID 115113485
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 116597104) is 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone is Nc1cc(Br)cc(C(=O)Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is BSZWXITUTUUFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrF3NO/c16-12-6-10(7-13(20)8-12)14(21)5-9-2-1-3-11(4-9)15(17,18)19/h1-4,6-8H,5,20H2.
What are the key properties of 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 358.16 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-bromophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 116597104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).