4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile

C22H19F6NO2S — CID 54061907

IUPAC4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C=CC(O)(CSCCC(O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H19F6NO2S/c23-21(24,25)18-12-15(6-7-17(18)13-29)8-10-20(31,22(26,27)28)14-32-11-9-19(30)16-4-2-1-3-5-16/h1-8,10,12,19,30-31H,9,11,14H2
InChIKeyMAHUXQVFNCXZCD-UHFFFAOYSA-N
MW475.45 g/mol
LogP5.74
Rot. Bonds8

About 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile

4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile (PubChem CID 54061907) has the molecular formula C22H19F6NO2S and a molecular weight of 475.45 g/mol. Its IUPAC name is 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile
PubChem CID54061907
Molecular FormulaC22H19F6NO2S
Molecular Weight475.45 g/mol
Exact Mass475.10
IUPAC Name4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C=CC(O)(CSCCC(O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C22H19F6NO2S/c23-21(24,25)18-12-15(6-7-17(18)13-29)8-10-20(31,22(26,27)28)14-32-11-9-19(30)16-4-2-1-3-5-16/h1-8,10,12,19,30-31H,9,11,14H2
InChIKeyMAHUXQVFNCXZCD-UHFFFAOYSA-N
XLogP5.74
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile (CID 54061907) is 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C=CC(O)(CSCCC(O)c2ccccc2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is MAHUXQVFNCXZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6NO2S/c23-21(24,25)18-12-15(6-7-17(18)13-29)8-10-20(31,22(26,27)28)14-32-11-9-19(30)16-4-2-1-3-5-16/h1-8,10,12,19,30-31H,9,11,14H2.
What are the key properties of 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile?
4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 475.45 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54061907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).