5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile

C12H12F3NO — CID 15311153

IUPAC5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile
SMILESCC(C#N)(CC(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-11(8-16,7-10(17)12(13,14)15)9-5-3-2-4-6-9/h2-6,10,17H,7H2,1H3
InChIKeyGBYNEJKSNATXGD-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.78
Rot. Bonds3

About 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile

5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile (PubChem CID 15311153) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile
PubChem CID15311153
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile
SMILESCC(C#N)(CC(O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C12H12F3NO/c1-11(8-16,7-10(17)12(13,14)15)9-5-3-2-4-6-9/h2-6,10,17H,7H2,1H3
InChIKeyGBYNEJKSNATXGD-UHFFFAOYSA-N
XLogP2.78
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile?
The IUPAC name of 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile (CID 15311153) is 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile is CC(C#N)(CC(O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile?
The InChIKey is GBYNEJKSNATXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-11(8-16,7-10(17)12(13,14)15)9-5-3-2-4-6-9/h2-6,10,17H,7H2,1H3.
What are the key properties of 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile?
5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile has a molecular weight of 243.23 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-4-hydroxy-2-methyl-2-phenylpentanenitrile is sourced from PubChem (CID 15311153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).