N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide

C12H9BrF3NOS — CID 11725534

IUPACN-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1csc2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C12H9BrF3NOS/c13-8-1-2-10-9(5-8)7(6-19-10)3-4-17-11(18)12(14,15)16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyDMVRZIQVWCZWPB-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.88
Rot. Bonds3

About N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 11725534) has the molecular formula C12H9BrF3NOS and a molecular weight of 352.18 g/mol. Its IUPAC name is N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID11725534
Molecular FormulaC12H9BrF3NOS
Molecular Weight352.18 g/mol
Exact Mass350.95
IUPAC NameN-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCc1csc2ccc(Br)cc12)C(F)(F)F
InChIInChI=1S/C12H9BrF3NOS/c13-8-1-2-10-9(5-8)7(6-19-10)3-4-17-11(18)12(14,15)16/h1-2,5-6H,3-4H2,(H,17,18)
InChIKeyDMVRZIQVWCZWPB-UHFFFAOYSA-N
XLogP3.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2-methylpropan-2-amine
CID 81049656
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]propan-1-amine
CID 81048729
4-bromo-2-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]benzenesulfonyl chloride
CID 122529547
N-[2-(1-benzothiophen-3-yl)ethyl]-5-bromo-2-fluorobenzamide
CID 112836987
5-bromo-3-ethyl-1-benzothiophene
CID 11708535
5-bromo-3-[(sulfinoamino)methyl]-1-benzothiophene
CID 68984698
[3-[2-(2-methylpropanoylamino)ethyl]-1-benzothiophen-5-yl] trifluoromethanesulfonate
CID 18360681
3-(5-bromo-1-benzothiophen-3-yl)-2-methylpropanoic acid
CID 117120735
N-[2-(1-benzothiophen-3-yl)ethyl]-2-methyl-2-phenylpropanamide
CID 112836983
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
N-[2-[5-[3-[8-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]naphthalen-2-yl]oxypropoxyamino]-1-benzothiophen-3-yl]ethyl]pentanamide
CID 139851670
2-[2-(1-benzothiophen-3-yl)ethylcarbamoylamino]-N-(4-bromo-2-methylphenyl)acetamide
CID 112831829

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide (CID 11725534) is N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide is O=C(NCCc1csc2ccc(Br)cc12)C(F)(F)F.
What is the InChIKey of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is DMVRZIQVWCZWPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3NOS/c13-8-1-2-10-9(5-8)7(6-19-10)3-4-17-11(18)12(14,15)16/h1-2,5-6H,3-4H2,(H,17,18).
What are the key properties of N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 352.18 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-bromo-1-benzothiophen-3-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 11725534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).