2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile

C14H17F3N2O — CID 63320250

IUPAC2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
SMILESCCC(N)Cc1ccc(OC(C)C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-3-11(19)6-10-4-5-13(20-9(2)8-18)12(7-10)14(15,16)17/h4-5,7,9,11H,3,6,19H2,1-2H3
InChIKeyJSYCRJGXQVUSBU-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.28
Rot. Bonds5

About 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile

2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile (PubChem CID 63320250) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile.

Molecular Properties

Compound Name2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
PubChem CID63320250
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile
SMILESCCC(N)Cc1ccc(OC(C)C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H17F3N2O/c1-3-11(19)6-10-4-5-13(20-9(2)8-18)12(7-10)14(15,16)17/h4-5,7,9,11H,3,6,19H2,1-2H3
InChIKeyJSYCRJGXQVUSBU-UHFFFAOYSA-N
XLogP3.28
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-ethoxy-3-(trifluoromethyl)phenyl]butan-2-amine;hydrochloride
CID 170890489
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320732
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
1-[4-(2-methylprop-2-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63320471
2-[2-(2-aminobutyl)-4-fluorophenoxy]propanenitrile
CID 107701489
1-[4-(3-methylbut-3-enoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 114476313
methyl 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]acetate
CID 63320518
2-[4-formyl-2-(trifluoromethyl)phenoxy]propanenitrile
CID 63320695
1-(3-tert-butyl-4-ethoxyphenyl)butan-2-amine
CID 170889673
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
1-[4-(2,2-difluoroethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 55205483
1-[4-(methoxymethoxy)-3-(trifluoromethyl)phenyl]propan-2-amine
CID 65364910

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile?
The IUPAC name of 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile (CID 63320250) is 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile.
What is the SMILES notation for 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile?
The canonical SMILES for 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile is CCC(N)Cc1ccc(OC(C)C#N)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile?
The InChIKey is JSYCRJGXQVUSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-3-11(19)6-10-4-5-13(20-9(2)8-18)12(7-10)14(15,16)17/h4-5,7,9,11H,3,6,19H2,1-2H3.
What are the key properties of 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile?
2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile has a molecular weight of 286.30 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-aminobutyl)-2-(trifluoromethyl)phenoxy]propanenitrile is sourced from PubChem (CID 63320250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).