3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile

C7H11F3N2 — CID 60684504

IUPAC3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile
SMILESCN(CCC#N)CCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-12(5-2-4-11)6-3-7(8,9)10/h2-3,5-6H2,1H3
InChIKeyIYMYPMDBYZOILW-UHFFFAOYSA-N
MW180.17 g/mol
LogP1.78
Rot. Bonds4

About 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile

3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile (PubChem CID 60684504) has the molecular formula C7H11F3N2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile
PubChem CID60684504
Molecular FormulaC7H11F3N2
Molecular Weight180.17 g/mol
Exact Mass180.09
IUPAC Name3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile
SMILESCN(CCC#N)CCC(F)(F)F
InChIInChI=1S/C7H11F3N2/c1-12(5-2-4-11)6-3-7(8,9)10/h2-3,5-6H2,1H3
InChIKeyIYMYPMDBYZOILW-UHFFFAOYSA-N
XLogP1.78
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile?
The IUPAC name of 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile (CID 60684504) is 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile.
What is the SMILES notation for 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile?
The canonical SMILES for 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile is CN(CCC#N)CCC(F)(F)F.
What is the InChIKey of 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile?
The InChIKey is IYMYPMDBYZOILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3N2/c1-12(5-2-4-11)6-3-7(8,9)10/h2-3,5-6H2,1H3.
What are the key properties of 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile?
3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile has a molecular weight of 180.17 g/mol, XLogP of 1.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(3,3,3-trifluoropropyl)amino]propanenitrile is sourced from PubChem (CID 60684504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).