2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine

C9H16F3NS — CID 83145591

IUPAC2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine
SMILESFC(F)(F)CNCCC1CCSCC1
InChIInChI=1S/C9H16F3NS/c10-9(11,12)7-13-4-1-8-2-5-14-6-3-8/h8,13H,1-7H2
InChIKeyUTMRTFGMNZNMJD-UHFFFAOYSA-N
MW227.29 g/mol
LogP2.67
Rot. Bonds4

About 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine

2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine (PubChem CID 83145591) has the molecular formula C9H16F3NS and a molecular weight of 227.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine
PubChem CID83145591
Molecular FormulaC9H16F3NS
Molecular Weight227.29 g/mol
Exact Mass227.10
IUPAC Name2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine
SMILESFC(F)(F)CNCCC1CCSCC1
InChIInChI=1S/C9H16F3NS/c10-9(11,12)7-13-4-1-8-2-5-14-6-3-8/h8,13H,1-7H2
InChIKeyUTMRTFGMNZNMJD-UHFFFAOYSA-N
XLogP2.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 52.67
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 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
The IUPAC name of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine (CID 83145591) is 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine.
What is the SMILES notation for 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
The canonical SMILES for 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine is FC(F)(F)CNCCC1CCSCC1.
What is the InChIKey of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
The InChIKey is UTMRTFGMNZNMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NS/c10-9(11,12)7-13-4-1-8-2-5-14-6-3-8/h8,13H,1-7H2.
What are the key properties of 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine?
2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine has a molecular weight of 227.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[2-(thian-4-yl)ethyl]ethanamine is sourced from PubChem (CID 83145591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).