4-(2,2,2-trifluoroethylamino)butanenitrile

C6H9F3N2 — CID 28595926

IUPAC4-(2,2,2-trifluoroethylamino)butanenitrile
SMILESN#CCCCNCC(F)(F)F
InChIInChI=1S/C6H9F3N2/c7-6(8,9)5-11-4-2-1-3-10/h11H,1-2,4-5H2
InChIKeyAKJKBCIYJZAIDS-UHFFFAOYSA-N
MW166.15 g/mol
LogP1.44
Rot. Bonds4

About 4-(2,2,2-trifluoroethylamino)butanenitrile

4-(2,2,2-trifluoroethylamino)butanenitrile (PubChem CID 28595926) has the molecular formula C6H9F3N2 and a molecular weight of 166.15 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethylamino)butanenitrile.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethylamino)butanenitrile
PubChem CID28595926
Molecular FormulaC6H9F3N2
Molecular Weight166.15 g/mol
Exact Mass166.07
IUPAC Name4-(2,2,2-trifluoroethylamino)butanenitrile
SMILESN#CCCCNCC(F)(F)F
InChIInChI=1S/C6H9F3N2/c7-6(8,9)5-11-4-2-1-3-10/h11H,1-2,4-5H2
InChIKeyAKJKBCIYJZAIDS-UHFFFAOYSA-N
XLogP1.44
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.15
LogP ≤ 51.44
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 4-(2,2,2-trifluoroethylamino)butanenitrile?
The IUPAC name of 4-(2,2,2-trifluoroethylamino)butanenitrile (CID 28595926) is 4-(2,2,2-trifluoroethylamino)butanenitrile.
What is the SMILES notation for 4-(2,2,2-trifluoroethylamino)butanenitrile?
The canonical SMILES for 4-(2,2,2-trifluoroethylamino)butanenitrile is N#CCCCNCC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethylamino)butanenitrile?
The InChIKey is AKJKBCIYJZAIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3N2/c7-6(8,9)5-11-4-2-1-3-10/h11H,1-2,4-5H2.
What are the key properties of 4-(2,2,2-trifluoroethylamino)butanenitrile?
4-(2,2,2-trifluoroethylamino)butanenitrile has a molecular weight of 166.15 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethylamino)butanenitrile is sourced from PubChem (CID 28595926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).