4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile

C15H19F3N2O — CID 65252400

IUPAC4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-14(2,10-20)6-8-21-13-4-3-11(5-7-19)9-12(13)15(16,17)18/h3-4,9H,5-8,19H2,1-2H3
InChIKeyWBCIKJAKBHCVQR-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.53
Rot. Bonds6

About 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile

4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile (PubChem CID 65252400) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
PubChem CID65252400
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
SMILESCC(C)(C#N)CCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-14(2,10-20)6-8-21-13-4-3-11(5-7-19)9-12(13)15(16,17)18/h3-4,9H,5-8,19H2,1-2H3
InChIKeyWBCIKJAKBHCVQR-UHFFFAOYSA-N
XLogP3.53
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(2-aminoethyl)-2-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252741
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
4-[4-(2-aminoethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65251071
2-[4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320243
2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 63320376
3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanamide
CID 63320724
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
4-[4-[(tert-butylamino)methyl]-2-fluorophenoxy]-2,2-dimethylbutanenitrile
CID 107688351
2-[4-[(2S)-2-methoxypropoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 69293709
4-[2-(2-aminoethyl)-5-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 65252238
2-[3-(1,1-difluoroethyl)-4-methoxyphenyl]ethanamine
CID 84681003
4-(2-amino-4-methylphenoxy)-2,2-dimethylbutanenitrile
CID 65249994

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile (CID 65252400) is 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile is CC(C)(C#N)CCOc1ccc(CCN)cc1C(F)(F)F.
What is the InChIKey of 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile?
The InChIKey is WBCIKJAKBHCVQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-14(2,10-20)6-8-21-13-4-3-11(5-7-19)9-12(13)15(16,17)18/h3-4,9H,5-8,19H2,1-2H3.
What are the key properties of 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile?
4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile has a molecular weight of 300.32 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 65252400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).