3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile

C17H22F3NO3 — CID 58816658

IUPAC3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile
SMILESCOCOc1c(C(C)C)cc(C(O)(C#N)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C17H22F3NO3/c1-10(2)13-6-12(16(22,8-21)17(18,19)20)7-14(11(3)4)15(13)24-9-23-5/h6-7,10-11,22H,9H2,1-5H3
InChIKeyCORWGDDXFOAYDE-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.19
Rot. Bonds6

About 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile

3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile (PubChem CID 58816658) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile
PubChem CID58816658
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Name3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile
SMILESCOCOc1c(C(C)C)cc(C(O)(C#N)C(F)(F)F)cc1C(C)C
InChIInChI=1S/C17H22F3NO3/c1-10(2)13-6-12(16(22,8-21)17(18,19)20)7-14(11(3)4)15(13)24-9-23-5/h6-7,10-11,22H,9H2,1-5H3
InChIKeyCORWGDDXFOAYDE-UHFFFAOYSA-N
XLogP4.19
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile (CID 58816658) is 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile is COCOc1c(C(C)C)cc(C(O)(C#N)C(F)(F)F)cc1C(C)C.
What is the InChIKey of 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile?
The InChIKey is CORWGDDXFOAYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-10(2)13-6-12(16(22,8-21)17(18,19)20)7-14(11(3)4)15(13)24-9-23-5/h6-7,10-11,22H,9H2,1-5H3.
What are the key properties of 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile?
3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile has a molecular weight of 345.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-hydroxy-2-[4-(methoxymethoxy)-3,5-di(propan-2-yl)phenyl]propanenitrile is sourced from PubChem (CID 58816658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).