N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine

C8H9BrF3NS — CID 115258046

IUPACN-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCc1cc(Br)cs1
InChIInChI=1S/C8H9BrF3NS/c9-6-3-7(14-4-6)1-2-13-5-8(10,11)12/h3-4,13H,1-2,5H2
InChIKeyNHOZXRCSWBJAHC-UHFFFAOYSA-N
MW288.13 g/mol
LogP3.20
Rot. Bonds4

About N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine

N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine (PubChem CID 115258046) has the molecular formula C8H9BrF3NS and a molecular weight of 288.13 g/mol. Its IUPAC name is N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
PubChem CID115258046
Molecular FormulaC8H9BrF3NS
Molecular Weight288.13 g/mol
Exact Mass286.96
IUPAC NameN-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCc1cc(Br)cs1
InChIInChI=1S/C8H9BrF3NS/c9-6-3-7(14-4-6)1-2-13-5-8(10,11)12/h3-4,13H,1-2,5H2
InChIKeyNHOZXRCSWBJAHC-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine (CID 115258046) is N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCCc1cc(Br)cs1.
What is the InChIKey of N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is NHOZXRCSWBJAHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NS/c9-6-3-7(14-4-6)1-2-13-5-8(10,11)12/h3-4,13H,1-2,5H2.
What are the key properties of N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine?
N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 288.13 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromothiophen-2-yl)ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 115258046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).