4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile

C22H16F3NO2 — CID 166439899

IUPAC4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile
SMILESN#Cc1ccc([C@H](OC(F)(F)F)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)28-21(18-11-9-16(14-26)10-12-18)19-7-4-8-20(13-19)27-15-17-5-2-1-3-6-17/h1-13,21H,15H2/t21-/m0/s1
InChIKeyDSYRYZUOIFWVIV-NRFANRHFSA-N
MW383.37 g/mol
LogP5.76
Rot. Bonds6

About 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile

4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile (PubChem CID 166439899) has the molecular formula C22H16F3NO2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile
PubChem CID166439899
Molecular FormulaC22H16F3NO2
Molecular Weight383.37 g/mol
Exact Mass383.11
IUPAC Name4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile
SMILESN#Cc1ccc([C@H](OC(F)(F)F)c2cccc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C22H16F3NO2/c23-22(24,25)28-21(18-11-9-16(14-26)10-12-18)19-7-4-8-20(13-19)27-15-17-5-2-1-3-6-17/h1-13,21H,15H2/t21-/m0/s1
InChIKeyDSYRYZUOIFWVIV-NRFANRHFSA-N
XLogP5.76
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile?
The IUPAC name of 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile (CID 166439899) is 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile.
What is the SMILES notation for 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile?
The canonical SMILES for 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile is N#Cc1ccc([C@H](OC(F)(F)F)c2cccc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile?
The InChIKey is DSYRYZUOIFWVIV-NRFANRHFSA-N. The full InChI is InChI=1S/C22H16F3NO2/c23-22(24,25)28-21(18-11-9-16(14-26)10-12-18)19-7-4-8-20(13-19)27-15-17-5-2-1-3-6-17/h1-13,21H,15H2/t21-/m0/s1.
What are the key properties of 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile?
4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile has a molecular weight of 383.37 g/mol, XLogP of 5.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(3-phenylmethoxyphenyl)-(trifluoromethoxy)methyl]benzonitrile is sourced from PubChem (CID 166439899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).