[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone

C14H9BrF3NO — CID 68669697

IUPAC[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
SMILESNc1c(C(=O)c2cccc(Br)c2)cccc1C(F)(F)F
InChIInChI=1S/C14H9BrF3NO/c15-9-4-1-3-8(7-9)13(20)10-5-2-6-11(12(10)19)14(16,17)18/h1-7H,19H2
InChIKeyYICBFWLYYRSACI-UHFFFAOYSA-N
MW344.13 g/mol
LogP4.28
Rot. Bonds2

About [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone

[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone (PubChem CID 68669697) has the molecular formula C14H9BrF3NO and a molecular weight of 344.13 g/mol. Its IUPAC name is [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
PubChem CID68669697
Molecular FormulaC14H9BrF3NO
Molecular Weight344.13 g/mol
Exact Mass342.98
IUPAC Name[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone
SMILESNc1c(C(=O)c2cccc(Br)c2)cccc1C(F)(F)F
InChIInChI=1S/C14H9BrF3NO/c15-9-4-1-3-8(7-9)13(20)10-5-2-6-11(12(10)19)14(16,17)18/h1-7H,19H2
InChIKeyYICBFWLYYRSACI-UHFFFAOYSA-N
XLogP4.28
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.13
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone?
The IUPAC name of [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone (CID 68669697) is [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone.
What is the SMILES notation for [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone?
The canonical SMILES for [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone is Nc1c(C(=O)c2cccc(Br)c2)cccc1C(F)(F)F.
What is the InChIKey of [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone?
The InChIKey is YICBFWLYYRSACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrF3NO/c15-9-4-1-3-8(7-9)13(20)10-5-2-6-11(12(10)19)14(16,17)18/h1-7H,19H2.
What are the key properties of [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone?
[2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone has a molecular weight of 344.13 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(trifluoromethyl)phenyl]-(3-bromophenyl)methanone is sourced from PubChem (CID 68669697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).