3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile

C11H17F3N2 — CID 103367947

IUPAC3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile
SMILESCC(C)C1CCCN1CC(C#N)C(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-8(2)10-4-3-5-16(10)7-9(6-15)11(12,13)14/h8-10H,3-5,7H2,1-2H3
InChIKeyLGAPXJRURWVBBD-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.81
Rot. Bonds3

About 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile

3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile (PubChem CID 103367947) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile
PubChem CID103367947
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile
SMILESCC(C)C1CCCN1CC(C#N)C(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-8(2)10-4-3-5-16(10)7-9(6-15)11(12,13)14/h8-10H,3-5,7H2,1-2H3
InChIKeyLGAPXJRURWVBBD-UHFFFAOYSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile (CID 103367947) is 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile is CC(C)C1CCCN1CC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile?
The InChIKey is LGAPXJRURWVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-8(2)10-4-3-5-16(10)7-9(6-15)11(12,13)14/h8-10H,3-5,7H2,1-2H3.
What are the key properties of 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile?
3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile has a molecular weight of 234.26 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2-propan-2-ylpyrrolidin-1-yl)methyl]propanenitrile is sourced from PubChem (CID 103367947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).