2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile

C11H19F3N2 — CID 60997462

IUPAC2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile
SMILESCCCCCCC(C)(C#N)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-3-4-5-6-7-10(2,8-15)16-9-11(12,13)14/h16H,3-7,9H2,1-2H3
InChIKeyCQDYPSPTOYVPDB-UHFFFAOYSA-N
MW236.28 g/mol
LogP3.39
Rot. Bonds7

About 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile

2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile (PubChem CID 60997462) has the molecular formula C11H19F3N2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile
PubChem CID60997462
Molecular FormulaC11H19F3N2
Molecular Weight236.28 g/mol
Exact Mass236.15
IUPAC Name2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile
SMILESCCCCCCC(C)(C#N)NCC(F)(F)F
InChIInChI=1S/C11H19F3N2/c1-3-4-5-6-7-10(2,8-15)16-9-11(12,13)14/h16H,3-7,9H2,1-2H3
InChIKeyCQDYPSPTOYVPDB-UHFFFAOYSA-N
XLogP3.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 53.39
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 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile (CID 60997462) is 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile is CCCCCCC(C)(C#N)NCC(F)(F)F.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile?
The InChIKey is CQDYPSPTOYVPDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2/c1-3-4-5-6-7-10(2,8-15)16-9-11(12,13)14/h16H,3-7,9H2,1-2H3.
What are the key properties of 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile?
2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile has a molecular weight of 236.28 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroethylamino)octanenitrile is sourced from PubChem (CID 60997462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).