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

C10H9F3N2O2 — CID 171901376

IUPAC3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
SMILESN#CCC(O)C(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)8-5-6(2-4-15-8)9(17)7(16)1-3-14/h2,4-5,7,9,16-17H,1H2
InChIKeyQMOBISLJIJMBRR-UHFFFAOYSA-N
MW246.19 g/mol
LogP1.41
Rot. Bonds3

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

3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile (PubChem CID 171901376) has the molecular formula C10H9F3N2O2 and a molecular weight of 246.19 g/mol. Its IUPAC name is 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
PubChem CID171901376
Molecular FormulaC10H9F3N2O2
Molecular Weight246.19 g/mol
Exact Mass246.06
IUPAC Name3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile
SMILESN#CCC(O)C(O)c1ccnc(C(F)(F)F)c1
InChIInChI=1S/C10H9F3N2O2/c11-10(12,13)8-5-6(2-4-15-8)9(17)7(16)1-3-14/h2,4-5,7,9,16-17H,1H2
InChIKeyQMOBISLJIJMBRR-UHFFFAOYSA-N
XLogP1.41
TPSA77.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.19
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-cyano-1,2-dihydroxypropyl)pyridine-2-carboxylic acid
CID 171901062
3,4-dihydroxy-4-(2-methoxy-4-pyridinyl)butanenitrile
CID 171900762
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-pyridinyl]propane-1,3-diol;iron
CID 169008945
3-(3-cyano-1,2-dihydroxypropyl)-5-(trifluoromethyl)benzonitrile
CID 171901873
(1R)-1-[2-(trifluoromethyl)-4-pyridinyl]ethanamine
CID 97053211
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
3,4-dihydroxy-4-[6-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanenitrile
CID 171901660
3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
CID 171901839
4-(5-chloro-6-fluoro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171900712
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
4-(3-fluoro-4-formylphenyl)-3,4-dihydroxybutanenitrile
CID 171900883
4-(3,5-dichloro-4-fluorophenyl)-3,4-dihydroxybutanenitrile
CID 171900790

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile?
The IUPAC name of 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile (CID 171901376) is 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile is N#CCC(O)C(O)c1ccnc(C(F)(F)F)c1.
What is the InChIKey of 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile?
The InChIKey is QMOBISLJIJMBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3N2O2/c11-10(12,13)8-5-6(2-4-15-8)9(17)7(16)1-3-14/h2,4-5,7,9,16-17H,1H2.
What are the key properties of 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile?
3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile has a molecular weight of 246.19 g/mol, XLogP of 1.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-[2-(trifluoromethyl)-4-pyridinyl]butanenitrile is sourced from PubChem (CID 171901376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).