2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile

C11H19F3N2O — CID 114093391

IUPAC2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile
SMILESCC(C)(C#N)CCCCNCC(O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(2,8-15)5-3-4-6-16-7-9(17)11(12,13)14/h9,16-17H,3-7H2,1-2H3
InChIKeyIMLPSSFKERXJHN-UHFFFAOYSA-N
MW252.28 g/mol
LogP2.22
Rot. Bonds7

About 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile

2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile (PubChem CID 114093391) has the molecular formula C11H19F3N2O and a molecular weight of 252.28 g/mol. Its IUPAC name is 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile
PubChem CID114093391
Molecular FormulaC11H19F3N2O
Molecular Weight252.28 g/mol
Exact Mass252.14
IUPAC Name2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile
SMILESCC(C)(C#N)CCCCNCC(O)C(F)(F)F
InChIInChI=1S/C11H19F3N2O/c1-10(2,8-15)5-3-4-6-16-7-9(17)11(12,13)14/h9,16-17H,3-7H2,1-2H3
InChIKeyIMLPSSFKERXJHN-UHFFFAOYSA-N
XLogP2.22
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile (CID 114093391) is 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile is CC(C)(C#N)CCCCNCC(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile?
The InChIKey is IMLPSSFKERXJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2O/c1-10(2,8-15)5-3-4-6-16-7-9(17)11(12,13)14/h9,16-17H,3-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile?
2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile has a molecular weight of 252.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[(3,3,3-trifluoro-2-hydroxypropyl)amino]hexanenitrile is sourced from PubChem (CID 114093391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).