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

C10H15F3N2O2 — CID 103367416

IUPAC3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCC1(O)CCOCC1)C(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)8(5-14)6-15-7-9(16)1-3-17-4-2-9/h8,15-16H,1-4,6-7H2
InChIKeyAGCSVMYTBTTZQH-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.82
Rot. Bonds4

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

3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile (PubChem CID 103367416) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile
PubChem CID103367416
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile
SMILESN#CC(CNCC1(O)CCOCC1)C(F)(F)F
InChIInChI=1S/C10H15F3N2O2/c11-10(12,13)8(5-14)6-15-7-9(16)1-3-17-4-2-9/h8,15-16H,1-4,6-7H2
InChIKeyAGCSVMYTBTTZQH-UHFFFAOYSA-N
XLogP0.82
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.82
H-Bond Donors ≤ 52
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)methylamino]methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile (CID 103367416) is 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile is N#CC(CNCC1(O)CCOCC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile?
The InChIKey is AGCSVMYTBTTZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O2/c11-10(12,13)8(5-14)6-15-7-9(16)1-3-17-4-2-9/h8,15-16H,1-4,6-7H2.
What are the key properties of 3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile?
3,3,3-trifluoro-2-[[(4-hydroxyoxan-4-yl)methylamino]methyl]propanenitrile has a molecular weight of 252.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 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)methylamino]methyl]propanenitrile is sourced from PubChem (CID 103367416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).