3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile

C9H15F3N2O — CID 63827871

IUPAC3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
SMILESCCC(CC#N)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-2-8(3-4-13)14-5-6-15-7-9(10,11)12/h8,14H,2-3,5-7H2,1H3
InChIKeyNLMINWQHLYZSHN-UHFFFAOYSA-N
MW224.23 g/mol
LogP1.85
Rot. Bonds7

About 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile

3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile (PubChem CID 63827871) has the molecular formula C9H15F3N2O and a molecular weight of 224.23 g/mol. Its IUPAC name is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile.

Molecular Properties

Compound Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
PubChem CID63827871
Molecular FormulaC9H15F3N2O
Molecular Weight224.23 g/mol
Exact Mass224.11
IUPAC Name3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile
SMILESCCC(CC#N)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O/c1-2-8(3-4-13)14-5-6-15-7-9(10,11)12/h8,14H,2-3,5-7H2,1H3
InChIKeyNLMINWQHLYZSHN-UHFFFAOYSA-N
XLogP1.85
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.85
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-Amino-3-[[2,2-difluoro-2-(2-methoxyethoxy)ethyl]amino]butanedinitrile
CID 118422938
2-(3,3-Difluoropropylamino)propyl cyanate
CID 156088128
3-[2-(2,2,2-Trifluoroethoxy)ethylamino]propanenitrile
CID 60728855
N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 61492548
N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-3-amine
CID 61492549
N-[2-(2,2,2-trifluoroethoxy)ethyl]pentan-2-amine
CID 61492743
N-propyl-1-(2,2,2-trifluoroethoxy)propan-2-amine
CID 61754492
2-(Ethylamino)-2-methyl-3-(2,2,3,3-tetrafluoropropoxy)propanenitrile
CID 61898188
2-(Methylamino)-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 61906539
2-(Ethylamino)-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 61906752
2-(Propylamino)-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 61906753
2-(Propan-2-ylamino)-3-(2,2,2-trifluoroethoxy)propanenitrile
CID 61906754

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
The IUPAC name of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile (CID 63827871) is 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile.
What is the SMILES notation for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
The canonical SMILES for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile is CCC(CC#N)NCCOCC(F)(F)F.
What is the InChIKey of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
The InChIKey is NLMINWQHLYZSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O/c1-2-8(3-4-13)14-5-6-15-7-9(10,11)12/h8,14H,2-3,5-7H2,1H3.
What are the key properties of 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile?
3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile has a molecular weight of 224.23 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2,2-trifluoroethoxy)ethylamino]pentanenitrile is sourced from PubChem (CID 63827871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).