2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile

C16H13F3N2O2 — CID 122698282

IUPAC2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile
SMILESN#CC(O)CCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)12-4-8-15(21-10-12)23-14-6-2-11(3-7-14)1-5-13(22)9-20/h2-4,6-8,10,13,22H,1,5H2
InChIKeyVFAOTUGGTOMRNP-UHFFFAOYSA-N
MW322.29 g/mol
LogP3.71
Rot. Bonds5

About 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile

2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile (PubChem CID 122698282) has the molecular formula C16H13F3N2O2 and a molecular weight of 322.29 g/mol. Its IUPAC name is 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile.

Molecular Properties

Compound Name2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile
PubChem CID122698282
Molecular FormulaC16H13F3N2O2
Molecular Weight322.29 g/mol
Exact Mass322.09
IUPAC Name2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile
SMILESN#CC(O)CCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIInChI=1S/C16H13F3N2O2/c17-16(18,19)12-4-8-15(21-10-12)23-14-6-2-11(3-7-14)1-5-13(22)9-20/h2-4,6-8,10,13,22H,1,5H2
InChIKeyVFAOTUGGTOMRNP-UHFFFAOYSA-N
XLogP3.71
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-[6-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-2-pyridinyl]ethane-1,2-diol
CID 56943336
4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 3730311
2-(4-phenylphenoxy)-5-(trifluoromethyl)pyridine
CID 894657
5,6-dichloro-N-[2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]pyrimidin-4-amine
CID 90131355
N-methyl-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 54593529
2-[4-[(5-nitro-2-pyridinyl)oxy]phenoxy]-5-(trifluoromethyl)pyridine
CID 2741453
ethyl 2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176629
5-(4-methoxyphenyl)-3-oxo-2-[5-(trifluoromethyl)-2-pyridinyl]pentanenitrile
CID 86982002
butyl 2-methyl-3-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]propanoate
CID 150451015
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755
methyl 2-methyl-2-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methylamino]propanoate
CID 118176606
N-(2-methylpropyl)-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzamide
CID 24537188

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile?
The IUPAC name of 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile (CID 122698282) is 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile.
What is the SMILES notation for 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile?
The canonical SMILES for 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile is N#CC(O)CCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1.
What is the InChIKey of 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile?
The InChIKey is VFAOTUGGTOMRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O2/c17-16(18,19)12-4-8-15(21-10-12)23-14-6-2-11(3-7-14)1-5-13(22)9-20/h2-4,6-8,10,13,22H,1,5H2.
What are the key properties of 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile?
2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile has a molecular weight of 322.29 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]butanenitrile is sourced from PubChem (CID 122698282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).