3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile

C11H10F3NO2 — CID 171901212

IUPAC3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CCC(O)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)8-4-2-1-3-7(8)10(17)9(16)5-6-15/h1-4,9-10,16-17H,5H2
InChIKeyVFJNFFSOTHLXEP-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.01
Rot. Bonds3

About 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile

3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile (PubChem CID 171901212) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
PubChem CID171901212
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
SMILESN#CCC(O)C(O)c1ccccc1C(F)(F)F
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)8-4-2-1-3-7(8)10(17)9(16)5-6-15/h1-4,9-10,16-17H,5H2
InChIKeyVFJNFFSOTHLXEP-UHFFFAOYSA-N
XLogP2.01
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
1-phenyl-2-[2-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 103459409
2-amino-2-phenyl-1-[2-(trifluoromethyl)phenyl]ethanol
CID 62717974
2,3-dimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-ol
CID 115795995
3,4-dihydroxy-4-(2-isothiocyanatophenyl)butanenitrile
CID 171900977
(1S)-2-amino-1-[2-(trifluoromethyl)phenyl]ethanol
CID 40787149
3-[1-[2-(trifluoromethyl)phenyl]ethylamino]pentanenitrile
CID 62647462
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
3,4-dihydroxy-4-[2-methoxy-4-(trifluoromethyl)phenyl]butanenitrile
CID 171901836
4-(2-fluoro-3-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900878
1-[bis[2-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)benzene
CID 173071472
4-chloro-2-[2-(trifluoromethyl)phenyl]butanenitrile
CID 66618713

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile (CID 171901212) is 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile is N#CCC(O)C(O)c1ccccc1C(F)(F)F.
What is the InChIKey of 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile?
The InChIKey is VFJNFFSOTHLXEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-11(13,14)8-4-2-1-3-7(8)10(17)9(16)5-6-15/h1-4,9-10,16-17H,5H2.
What are the key properties of 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile?
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile has a molecular weight of 245.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile is sourced from PubChem (CID 171901212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).