3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile

C17H11F6NO — CID 14347486

IUPAC3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCC(O)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F6NO/c18-16(19,20)13-7-3-1-5-11(13)15(25,9-10-24)12-6-2-4-8-14(12)17(21,22)23/h1-8,25H,9H2
InChIKeySVDTVSGELABMPS-UHFFFAOYSA-N
MW359.27 g/mol
LogP4.87
Rot. Bonds3

About 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile

3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 14347486) has the molecular formula C17H11F6NO and a molecular weight of 359.27 g/mol. Its IUPAC name is 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile
PubChem CID14347486
Molecular FormulaC17H11F6NO
Molecular Weight359.27 g/mol
Exact Mass359.07
IUPAC Name3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile
SMILESN#CCC(O)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F
InChIInChI=1S/C17H11F6NO/c18-16(19,20)13-7-3-1-5-11(13)15(25,9-10-24)12-6-2-4-8-14(12)17(21,22)23/h1-8,25H,9H2
InChIKeySVDTVSGELABMPS-UHFFFAOYSA-N
XLogP4.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile (CID 14347486) is 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile is N#CCC(O)(c1ccccc1C(F)(F)F)c1ccccc1C(F)(F)F.
What is the InChIKey of 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is SVDTVSGELABMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6NO/c18-16(19,20)13-7-3-1-5-11(13)15(25,9-10-24)12-6-2-4-8-14(12)17(21,22)23/h1-8,25H,9H2.
What are the key properties of 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile?
3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 359.27 g/mol, XLogP of 4.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 14347486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).