2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile

C9H15F3N2 — CID 60999121

IUPAC2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCCC(C#N)(NCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3N2/c1-4-8(5-13,7(2)3)14-6-9(10,11)12/h7,14H,4,6H2,1-3H3
InChIKeyFWDOIFOFKYPMSI-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.47
Rot. Bonds4

About 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile

2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile (PubChem CID 60999121) has the molecular formula C9H15F3N2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
PubChem CID60999121
Molecular FormulaC9H15F3N2
Molecular Weight208.23 g/mol
Exact Mass208.12
IUPAC Name2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile
SMILESCCC(C#N)(NCC(F)(F)F)C(C)C
InChIInChI=1S/C9H15F3N2/c1-4-8(5-13,7(2)3)14-6-9(10,11)12/h7,14H,4,6H2,1-3H3
InChIKeyFWDOIFOFKYPMSI-UHFFFAOYSA-N
XLogP2.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The IUPAC name of 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile (CID 60999121) is 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile.
What is the SMILES notation for 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The canonical SMILES for 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile is CCC(C#N)(NCC(F)(F)F)C(C)C.
What is the InChIKey of 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
The InChIKey is FWDOIFOFKYPMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2/c1-4-8(5-13,7(2)3)14-6-9(10,11)12/h7,14H,4,6H2,1-3H3.
What are the key properties of 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile?
2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile has a molecular weight of 208.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-2-(2,2,2-trifluoroethylamino)butanenitrile is sourced from PubChem (CID 60999121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).