2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile

C11H19F3N2 — CID 60998049

IUPAC2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile
SMILESCCC(C)CC(C#N)(CC)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-4-9(3)6-10(5-2,7-15)16-8-11(12,13)14/h9,16H,4-6,8H2,1-3H3
InChIKeyYNZCBNUADLIFQC-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.25
Rot. Bonds6

About 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile

2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile (PubChem CID 60998049) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile.

Molecular Properties

Compound Name2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile
PubChem CID60998049
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile
SMILESCCC(C)CC(C#N)(CC)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-4-9(3)6-10(5-2,7-15)16-8-11(12,13)14/h9,16H,4-6,8H2,1-3H3
InChIKeyYNZCBNUADLIFQC-UHFFFAOYSA-N
XLogP3.25
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile?
The IUPAC name of 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile (CID 60998049) is 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile.
What is the SMILES notation for 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile?
The canonical SMILES for 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile is CCC(C)CC(C#N)(CC)NCC(F)(F)F.
What is the InChIKey of 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile?
The InChIKey is YNZCBNUADLIFQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-4-9(3)6-10(5-2,7-15)16-8-11(12,13)14/h9,16H,4-6,8H2,1-3H3.
What are the key properties of 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile?
2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile has a molecular weight of 236.28 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-methyl-2-(2,2,2-trifluoroethylamino)hexanenitrile is sourced from PubChem (CID 60998049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).