1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

C8H9BrF3NOS — CID 82711907

IUPAC1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(NOCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C8H9BrF3NOS/c1-5(7-6(9)2-3-15-7)13-14-4-8(10,11)12/h2-3,5,13H,4H2,1H3
InChIKeyRREAICHNWWPSIY-UHFFFAOYSA-N
MW304.13 g/mol
LogP3.66
Rot. Bonds4

About 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine

1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 82711907) has the molecular formula C8H9BrF3NOS and a molecular weight of 304.13 g/mol. Its IUPAC name is 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound Name1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID82711907
Molecular FormulaC8H9BrF3NOS
Molecular Weight304.13 g/mol
Exact Mass302.95
IUPAC Name1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine
SMILESCC(NOCC(F)(F)F)c1sccc1Br
InChIInChI=1S/C8H9BrF3NOS/c1-5(7-6(9)2-3-15-7)13-14-4-8(10,11)12/h2-3,5,13H,4H2,1H3
InChIKeyRREAICHNWWPSIY-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine (CID 82711907) is 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is CC(NOCC(F)(F)F)c1sccc1Br.
What is the InChIKey of 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is RREAICHNWWPSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3NOS/c1-5(7-6(9)2-3-15-7)13-14-4-8(10,11)12/h2-3,5,13H,4H2,1H3.
What are the key properties of 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine?
1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 304.13 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromothiophen-2-yl)-N-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 82711907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).