2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile

C10H15F3N2S — CID 103367923

IUPAC2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCC1CN(CC(C#N)C(F)(F)F)CC(C)S1
InChIInChI=1S/C10H15F3N2S/c1-7-4-15(5-8(2)16-7)6-9(3-14)10(11,12)13/h7-9H,4-6H2,1-2H3
InChIKeyQJJVFAYIEFKTOS-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.51
Rot. Bonds2

About 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103367923) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103367923
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC Name2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESCC1CN(CC(C#N)C(F)(F)F)CC(C)S1
InChIInChI=1S/C10H15F3N2S/c1-7-4-15(5-8(2)16-7)6-9(3-14)10(11,12)13/h7-9H,4-6H2,1-2H3
InChIKeyQJJVFAYIEFKTOS-UHFFFAOYSA-N
XLogP2.51
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103367923) is 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile is CC1CN(CC(C#N)C(F)(F)F)CC(C)S1.
What is the InChIKey of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is QJJVFAYIEFKTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c1-7-4-15(5-8(2)16-7)6-9(3-14)10(11,12)13/h7-9H,4-6H2,1-2H3.
What are the key properties of 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 252.30 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dimethylthiomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103367923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).