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

C11H17F3N2O2 — CID 103368034

IUPAC3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile
SMILESCN(CC(C#N)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C11H17F3N2O2/c1-16(7-9(6-15)11(12,13)14)8-10(17)2-4-18-5-3-10/h9,17H,2-5,7-8H2,1H3
InChIKeyFSAQAAQDVFTQAG-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.16
Rot. Bonds4

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

3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile (PubChem CID 103368034) has the molecular formula C11H17F3N2O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile
PubChem CID103368034
Molecular FormulaC11H17F3N2O2
Molecular Weight266.26 g/mol
Exact Mass266.12
IUPAC Name3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile
SMILESCN(CC(C#N)C(F)(F)F)CC1(O)CCOCC1
InChIInChI=1S/C11H17F3N2O2/c1-16(7-9(6-15)11(12,13)14)8-10(17)2-4-18-5-3-10/h9,17H,2-5,7-8H2,1H3
InChIKeyFSAQAAQDVFTQAG-UHFFFAOYSA-N
XLogP1.16
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile (CID 103368034) is 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile is CN(CC(C#N)C(F)(F)F)CC1(O)CCOCC1.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile?
The InChIKey is FSAQAAQDVFTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2/c1-16(7-9(6-15)11(12,13)14)8-10(17)2-4-18-5-3-10/h9,17H,2-5,7-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile has a molecular weight of 266.26 g/mol, XLogP of 1.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]propanenitrile is sourced from PubChem (CID 103368034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).