(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium

C15H15BrF3N2OS+ — CID 9299095

IUPAC(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccc(Br)s1
InChIInChI=1S/C15H14BrF3N2OS/c1-21(8-12-5-6-13(16)23-12)9-14(22)20-11-4-2-3-10(7-11)15(17,18)19/h2-7H,8-9H2,1H3,(H,20,22)/p+1
InChIKeyARHFKKTUVXDKJG-UHFFFAOYSA-O
MW408.26 g/mol
LogP3.18
Rot. Bonds5

About (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium

(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium (PubChem CID 9299095) has the molecular formula C15H15BrF3N2OS+ and a molecular weight of 408.26 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
PubChem CID9299095
Molecular FormulaC15H15BrF3N2OS+
Molecular Weight408.26 g/mol
Exact Mass407.00
IUPAC Name(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccc(Br)s1
InChIInChI=1S/C15H14BrF3N2OS/c1-21(8-12-5-6-13(16)23-12)9-14(22)20-11-4-2-3-10(7-11)15(17,18)19/h2-7H,8-9H2,1H3,(H,20,22)/p+1
InChIKeyARHFKKTUVXDKJG-UHFFFAOYSA-O
XLogP3.18
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
The IUPAC name of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium (CID 9299095) is (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
The canonical SMILES for (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium is C[NH+](CC(=O)Nc1cccc(C(F)(F)F)c1)Cc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
The InChIKey is ARHFKKTUVXDKJG-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H14BrF3N2OS/c1-21(8-12-5-6-13(16)23-12)9-14(22)20-11-4-2-3-10(7-11)15(17,18)19/h2-7H,8-9H2,1H3,(H,20,22)/p+1.
What are the key properties of (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium?
(5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium has a molecular weight of 408.26 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl-methyl-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]azanium is sourced from PubChem (CID 9299095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).