[2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone

C18H11BrF3NOS — CID 10342391

IUPAC[2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
SMILESNc1sc(Br)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIInChI=1S/C18H11BrF3NOS/c19-16-13(11-7-4-8-12(9-11)18(20,21)22)14(17(23)25-16)15(24)10-5-2-1-3-6-10/h1-9H,23H2
InChIKeyBNBSJESRUXAAQX-UHFFFAOYSA-N
MW426.26 g/mol
LogP6.01
Rot. Bonds3

About [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone

[2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone (PubChem CID 10342391) has the molecular formula C18H11BrF3NOS and a molecular weight of 426.26 g/mol. Its IUPAC name is [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
PubChem CID10342391
Molecular FormulaC18H11BrF3NOS
Molecular Weight426.26 g/mol
Exact Mass424.97
IUPAC Name[2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone
SMILESNc1sc(Br)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIInChI=1S/C18H11BrF3NOS/c19-16-13(11-7-4-8-12(9-11)18(20,21)22)14(17(23)25-16)15(24)10-5-2-1-3-6-10/h1-9H,23H2
InChIKeyBNBSJESRUXAAQX-UHFFFAOYSA-N
XLogP6.01
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.26
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
The IUPAC name of [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone (CID 10342391) is [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone.
What is the SMILES notation for [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
The canonical SMILES for [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone is Nc1sc(Br)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1.
What is the InChIKey of [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
The InChIKey is BNBSJESRUXAAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrF3NOS/c19-16-13(11-7-4-8-12(9-11)18(20,21)22)14(17(23)25-16)15(24)10-5-2-1-3-6-10/h1-9H,23H2.
What are the key properties of [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone?
[2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone has a molecular weight of 426.26 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-bromo-4-[3-(trifluoromethyl)phenyl]thiophen-3-yl]-phenylmethanone is sourced from PubChem (CID 10342391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).