3-(2,2,2-trifluoroethylamino)propanenitrile

C5H7F3N2 — CID 43082686

IUPAC3-(2,2,2-trifluoroethylamino)propanenitrile
SMILESN#CCCNCC(F)(F)F
InChIInChI=1S/C5H7F3N2/c6-5(7,8)4-10-3-1-2-9/h10H,1,3-4H2
InChIKeyGCKLCVKCWUMFFB-UHFFFAOYSA-N
MW152.12 g/mol
LogP1.05
Rot. Bonds3

About 3-(2,2,2-trifluoroethylamino)propanenitrile

3-(2,2,2-trifluoroethylamino)propanenitrile (PubChem CID 43082686) has the molecular formula C5H7F3N2 and a molecular weight of 152.12 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethylamino)propanenitrile
PubChem CID43082686
Molecular FormulaC5H7F3N2
Molecular Weight152.12 g/mol
Exact Mass152.06
IUPAC Name3-(2,2,2-trifluoroethylamino)propanenitrile
SMILESN#CCCNCC(F)(F)F
InChIInChI=1S/C5H7F3N2/c6-5(7,8)4-10-3-1-2-9/h10H,1,3-4H2
InChIKeyGCKLCVKCWUMFFB-UHFFFAOYSA-N
XLogP1.05
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.12
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethylamino)propanenitrile?
The IUPAC name of 3-(2,2,2-trifluoroethylamino)propanenitrile (CID 43082686) is 3-(2,2,2-trifluoroethylamino)propanenitrile.
What is the SMILES notation for 3-(2,2,2-trifluoroethylamino)propanenitrile?
The canonical SMILES for 3-(2,2,2-trifluoroethylamino)propanenitrile is N#CCCNCC(F)(F)F.
What is the InChIKey of 3-(2,2,2-trifluoroethylamino)propanenitrile?
The InChIKey is GCKLCVKCWUMFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N2/c6-5(7,8)4-10-3-1-2-9/h10H,1,3-4H2.
What are the key properties of 3-(2,2,2-trifluoroethylamino)propanenitrile?
3-(2,2,2-trifluoroethylamino)propanenitrile has a molecular weight of 152.12 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethylamino)propanenitrile is sourced from PubChem (CID 43082686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).