2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile

C14H13F3N2O — CID 22234986

IUPAC2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)(CCCO)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)12-4-2-11(3-5-12)8-13(9-18,10-19)6-1-7-20/h2-5,20H,1,6-8H2
InChIKeyJTOYALNBTLOVIY-UHFFFAOYSA-N
MW282.26 g/mol
LogP3.05
Rot. Bonds5

About 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile

2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile (PubChem CID 22234986) has the molecular formula C14H13F3N2O and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile
PubChem CID22234986
Molecular FormulaC14H13F3N2O
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Name2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile
SMILESN#CC(C#N)(CCCO)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F3N2O/c15-14(16,17)12-4-2-11(3-5-12)8-13(9-18,10-19)6-1-7-20/h2-5,20H,1,6-8H2
InChIKeyJTOYALNBTLOVIY-UHFFFAOYSA-N
XLogP3.05
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile (CID 22234986) is 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile is N#CC(C#N)(CCCO)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
The InChIKey is JTOYALNBTLOVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O/c15-14(16,17)12-4-2-11(3-5-12)8-13(9-18,10-19)6-1-7-20/h2-5,20H,1,6-8H2.
What are the key properties of 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile?
2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile has a molecular weight of 282.26 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 22234986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).