N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine

C10H11BrF3NS — CID 62576176

IUPACN-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCSc1ccccc1Br
InChIInChI=1S/C10H11BrF3NS/c11-8-3-1-2-4-9(8)16-6-5-15-7-10(12,13)14/h1-4,15H,5-7H2
InChIKeyUHZFOQBBTPKGSC-UHFFFAOYSA-N
MW314.17 g/mol
LogP3.69
Rot. Bonds5

About N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine

N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine (PubChem CID 62576176) has the molecular formula C10H11BrF3NS and a molecular weight of 314.17 g/mol. Its IUPAC name is N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
PubChem CID62576176
Molecular FormulaC10H11BrF3NS
Molecular Weight314.17 g/mol
Exact Mass312.97
IUPAC NameN-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine
SMILESFC(F)(F)CNCCSc1ccccc1Br
InChIInChI=1S/C10H11BrF3NS/c11-8-3-1-2-4-9(8)16-6-5-15-7-10(12,13)14/h1-4,15H,5-7H2
InChIKeyUHZFOQBBTPKGSC-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.69
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-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine (CID 62576176) is N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine is FC(F)(F)CNCCSc1ccccc1Br.
What is the InChIKey of N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
The InChIKey is UHZFOQBBTPKGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NS/c11-8-3-1-2-4-9(8)16-6-5-15-7-10(12,13)14/h1-4,15H,5-7H2.
What are the key properties of N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine?
N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine has a molecular weight of 314.17 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromophenyl)sulfanylethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 62576176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).