N-(2,2,2-trifluoroethoxy)thian-4-amine

C7H12F3NOS — CID 82712408

IUPACN-(2,2,2-trifluoroethoxy)thian-4-amine
SMILESFC(F)(F)CONC1CCSCC1
InChIInChI=1S/C7H12F3NOS/c8-7(9,10)5-12-11-6-1-3-13-4-2-6/h6,11H,1-5H2
InChIKeyQAVZORKAPQXMTC-UHFFFAOYSA-N
MW215.24 g/mol
LogP1.97
Rot. Bonds3

About N-(2,2,2-trifluoroethoxy)thian-4-amine

N-(2,2,2-trifluoroethoxy)thian-4-amine (PubChem CID 82712408) has the molecular formula C7H12F3NOS and a molecular weight of 215.24 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethoxy)thian-4-amine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethoxy)thian-4-amine
PubChem CID82712408
Molecular FormulaC7H12F3NOS
Molecular Weight215.24 g/mol
Exact Mass215.06
IUPAC NameN-(2,2,2-trifluoroethoxy)thian-4-amine
SMILESFC(F)(F)CONC1CCSCC1
InChIInChI=1S/C7H12F3NOS/c8-7(9,10)5-12-11-6-1-3-13-4-2-6/h6,11H,1-5H2
InChIKeyQAVZORKAPQXMTC-UHFFFAOYSA-N
XLogP1.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.24
LogP ≤ 51.97
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 N-(2,2,2-trifluoroethoxy)thian-4-amine?
The IUPAC name of N-(2,2,2-trifluoroethoxy)thian-4-amine (CID 82712408) is N-(2,2,2-trifluoroethoxy)thian-4-amine.
What is the SMILES notation for N-(2,2,2-trifluoroethoxy)thian-4-amine?
The canonical SMILES for N-(2,2,2-trifluoroethoxy)thian-4-amine is FC(F)(F)CONC1CCSCC1.
What is the InChIKey of N-(2,2,2-trifluoroethoxy)thian-4-amine?
The InChIKey is QAVZORKAPQXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NOS/c8-7(9,10)5-12-11-6-1-3-13-4-2-6/h6,11H,1-5H2.
What are the key properties of N-(2,2,2-trifluoroethoxy)thian-4-amine?
N-(2,2,2-trifluoroethoxy)thian-4-amine has a molecular weight of 215.24 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethoxy)thian-4-amine is sourced from PubChem (CID 82712408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).