1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone

C8H5BrF3NO — CID 97301770

IUPAC1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone
SMILESNc1cccc(Br)c1C(=O)C(F)(F)F
InChIInChI=1S/C8H5BrF3NO/c9-4-2-1-3-5(13)6(4)7(14)8(10,11)12/h1-3H,13H2
InChIKeyPGTQUIJVGWSOMX-UHFFFAOYSA-N
MW268.03 g/mol
LogP2.78
Rot. Bonds1

About 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone

1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone (PubChem CID 97301770) has the molecular formula C8H5BrF3NO and a molecular weight of 268.03 g/mol. Its IUPAC name is 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone
PubChem CID97301770
Molecular FormulaC8H5BrF3NO
Molecular Weight268.03 g/mol
Exact Mass266.95
IUPAC Name1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone
SMILESNc1cccc(Br)c1C(=O)C(F)(F)F
InChIInChI=1S/C8H5BrF3NO/c9-4-2-1-3-5(13)6(4)7(14)8(10,11)12/h1-3H,13H2
InChIKeyPGTQUIJVGWSOMX-UHFFFAOYSA-N
XLogP2.78
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.03
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone (CID 97301770) is 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone is Nc1cccc(Br)c1C(=O)C(F)(F)F.
What is the InChIKey of 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone?
The InChIKey is PGTQUIJVGWSOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO/c9-4-2-1-3-5(13)6(4)7(14)8(10,11)12/h1-3H,13H2.
What are the key properties of 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone?
1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone has a molecular weight of 268.03 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-bromophenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 97301770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).