N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

C9H11BrF3NOS — CID 60732727

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1cc(Br)cs1
InChIInChI=1S/C9H11BrF3NOS/c10-7-3-8(16-5-7)4-14-1-2-15-6-9(11,12)13/h3,5,14H,1-2,4,6H2
InChIKeySCITZALSYLSBHY-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.18
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (PubChem CID 60732727) has the molecular formula C9H11BrF3NOS and a molecular weight of 318.16 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
PubChem CID60732727
Molecular FormulaC9H11BrF3NOS
Molecular Weight318.16 g/mol
Exact Mass316.97
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
SMILESFC(F)(F)COCCNCc1cc(Br)cs1
InChIInChI=1S/C9H11BrF3NOS/c10-7-3-8(16-5-7)4-14-1-2-15-6-9(11,12)13/h3,5,14H,1-2,4,6H2
InChIKeySCITZALSYLSBHY-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine (CID 60732727) is N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is FC(F)(F)COCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
The InChIKey is SCITZALSYLSBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3NOS/c10-7-3-8(16-5-7)4-14-1-2-15-6-9(11,12)13/h3,5,14H,1-2,4,6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine has a molecular weight of 318.16 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine is sourced from PubChem (CID 60732727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).