3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile

C7H12F3N3 — CID 43752678

IUPAC3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)C(CN)C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-13(4-2-3-11)6(5-12)7(8,9)10/h6H,2,4-5,12H2,1H3
InChIKeyJANSCZSZLZCZIP-UHFFFAOYSA-N
MW195.19 g/mol
LogP0.72
Rot. Bonds4

About 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile

3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile (PubChem CID 43752678) has the molecular formula C7H12F3N3 and a molecular weight of 195.19 g/mol. Its IUPAC name is 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile
PubChem CID43752678
Molecular FormulaC7H12F3N3
Molecular Weight195.19 g/mol
Exact Mass195.10
IUPAC Name3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile
SMILESCN(CCC#N)C(CN)C(F)(F)F
InChIInChI=1S/C7H12F3N3/c1-13(4-2-3-11)6(5-12)7(8,9)10/h6H,2,4-5,12H2,1H3
InChIKeyJANSCZSZLZCZIP-UHFFFAOYSA-N
XLogP0.72
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.19
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile?
The IUPAC name of 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile (CID 43752678) is 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile.
What is the SMILES notation for 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile?
The canonical SMILES for 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile is CN(CCC#N)C(CN)C(F)(F)F.
What is the InChIKey of 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile?
The InChIKey is JANSCZSZLZCZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12F3N3/c1-13(4-2-3-11)6(5-12)7(8,9)10/h6H,2,4-5,12H2,1H3.
What are the key properties of 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile?
3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile has a molecular weight of 195.19 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]propanenitrile is sourced from PubChem (CID 43752678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).