2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine

C7H12F3NS — CID 105452050

IUPAC2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine
SMILESNCC(F)(F)C1(F)CCSCC1
InChIInChI=1S/C7H12F3NS/c8-6(7(9,10)5-11)1-3-12-4-2-6/h1-5,11H2
InChIKeyWJHMKAKQSILUSO-UHFFFAOYSA-N
MW199.24 g/mol
LogP1.82
Rot. Bonds2

About 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine

2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine (PubChem CID 105452050) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine.

Molecular Properties

Compound Name2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine
PubChem CID105452050
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine
SMILESNCC(F)(F)C1(F)CCSCC1
InChIInChI=1S/C7H12F3NS/c8-6(7(9,10)5-11)1-3-12-4-2-6/h1-5,11H2
InChIKeyWJHMKAKQSILUSO-UHFFFAOYSA-N
XLogP1.82
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine?
The IUPAC name of 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine (CID 105452050) is 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine.
What is the SMILES notation for 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine?
The canonical SMILES for 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine is NCC(F)(F)C1(F)CCSCC1.
What is the InChIKey of 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine?
The InChIKey is WJHMKAKQSILUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c8-6(7(9,10)5-11)1-3-12-4-2-6/h1-5,11H2.
What are the key properties of 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine?
2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine has a molecular weight of 199.24 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-2-(4-fluorothian-4-yl)ethanamine is sourced from PubChem (CID 105452050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).