2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile

C12H18F6N2O — CID 106804946

IUPAC2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile
SMILESCCNC(C#N)(CC)CCCOC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6N2O/c1-3-10(8-19,20-4-2)6-5-7-21-9(11(13,14)15)12(16,17)18/h9,20H,3-7H2,1-2H3
InChIKeyZZTHQZVQHPLDGQ-UHFFFAOYSA-N
MW320.28 g/mol
LogP3.56
Rot. Bonds8

About 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile

2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile (PubChem CID 106804946) has the molecular formula C12H18F6N2O and a molecular weight of 320.28 g/mol. Its IUPAC name is 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile.

Molecular Properties

Compound Name2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile
PubChem CID106804946
Molecular FormulaC12H18F6N2O
Molecular Weight320.28 g/mol
Exact Mass320.13
IUPAC Name2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile
SMILESCCNC(C#N)(CC)CCCOC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6N2O/c1-3-10(8-19,20-4-2)6-5-7-21-9(11(13,14)15)12(16,17)18/h9,20H,3-7H2,1-2H3
InChIKeyZZTHQZVQHPLDGQ-UHFFFAOYSA-N
XLogP3.56
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-2-(ethylamino)-5-propan-2-yloxypentanenitrile
CID 106804405
5-(4-ethoxyphenoxy)-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804498
5-(3,5-dimethylcyclohexyl)oxy-2-ethyl-2-(ethylamino)pentanenitrile
CID 106804829
2-ethyl-2-(ethylamino)-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pentanenitrile
CID 106803158
2-ethyl-2-(ethylamino)-5-(2-methoxyethylsulfanyl)pentanenitrile
CID 106805031
2-ethyl-2-(ethylamino)-5-(2,3,6-trimethylphenoxy)pentanenitrile
CID 106804621
4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2,2-dimethylbutanenitrile
CID 102722169
2-ethyl-2-(propan-2-ylamino)-5-(4,4,4-trifluorobutoxy)pentanenitrile
CID 106804907
2-ethyl-2-(ethylamino)-5-[methyl(2-methylbutan-2-yl)amino]pentanenitrile
CID 106803716
5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803169
5-[1-cyclopropylethyl(2-methoxyethyl)amino]-2-ethyl-2-(ethylamino)pentanenitrile
CID 106803296
2-ethyl-5-octoxy-2-(propylamino)pentanenitrile
CID 106804306

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile?
The IUPAC name of 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile (CID 106804946) is 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile.
What is the SMILES notation for 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile?
The canonical SMILES for 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile is CCNC(C#N)(CC)CCCOC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile?
The InChIKey is ZZTHQZVQHPLDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6N2O/c1-3-10(8-19,20-4-2)6-5-7-21-9(11(13,14)15)12(16,17)18/h9,20H,3-7H2,1-2H3.
What are the key properties of 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile?
2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile has a molecular weight of 320.28 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(ethylamino)-5-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)pentanenitrile is sourced from PubChem (CID 106804946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).