[4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine

C7H12F3NS — CID 84775324

IUPAC[4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine
SMILESNCC1CSCC1CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c8-7(9,10)1-5-3-12-4-6(5)2-11/h5-6H,1-4,11H2
InChIKeyVKULWAQPULEDAE-UHFFFAOYSA-N
MW199.24 g/mol
LogP1.88
Rot. Bonds2

About [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine

[4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine (PubChem CID 84775324) has the molecular formula C7H12F3NS and a molecular weight of 199.24 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine
PubChem CID84775324
Molecular FormulaC7H12F3NS
Molecular Weight199.24 g/mol
Exact Mass199.06
IUPAC Name[4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine
SMILESNCC1CSCC1CC(F)(F)F
InChIInChI=1S/C7H12F3NS/c8-7(9,10)1-5-3-12-4-6(5)2-11/h5-6H,1-4,11H2
InChIKeyVKULWAQPULEDAE-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine?
The IUPAC name of [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine (CID 84775324) is [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine.
What is the SMILES notation for [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine?
The canonical SMILES for [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine is NCC1CSCC1CC(F)(F)F.
What is the InChIKey of [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine?
The InChIKey is VKULWAQPULEDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3NS/c8-7(9,10)1-5-3-12-4-6(5)2-11/h5-6H,1-4,11H2.
What are the key properties of [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine?
[4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine has a molecular weight of 199.24 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethyl)thiolan-3-yl]methanamine is sourced from PubChem (CID 84775324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).