3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile

C9H13F3N2S — CID 103368020

IUPAC3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile
SMILESCC1CN(CC(C#N)C(F)(F)F)CCS1
InChIInChI=1S/C9H13F3N2S/c1-7-5-14(2-3-15-7)6-8(4-13)9(10,11)12/h7-8H,2-3,5-6H2,1H3
InChIKeyGMENHTXQLYVFJX-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.13
Rot. Bonds2

About 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile (PubChem CID 103368020) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile
PubChem CID103368020
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile
SMILESCC1CN(CC(C#N)C(F)(F)F)CCS1
InChIInChI=1S/C9H13F3N2S/c1-7-5-14(2-3-15-7)6-8(4-13)9(10,11)12/h7-8H,2-3,5-6H2,1H3
InChIKeyGMENHTXQLYVFJX-UHFFFAOYSA-N
XLogP2.13
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile (CID 103368020) is 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile is CC1CN(CC(C#N)C(F)(F)F)CCS1.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile?
The InChIKey is GMENHTXQLYVFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-7-5-14(2-3-15-7)6-8(4-13)9(10,11)12/h7-8H,2-3,5-6H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile has a molecular weight of 238.28 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-methylthiomorpholin-4-yl)methyl]propanenitrile is sourced from PubChem (CID 103368020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).