4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile

C15H11F2NOSe — CID 11667228

IUPAC4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(F)(F)[Se]c2ccccc2)cc1
InChIInChI=1S/C15H11F2NOSe/c16-15(17,20-13-4-2-1-3-5-13)14(19)12-8-6-11(10-18)7-9-12/h1-9,14,19H
InChIKeyCVNMDIGAGIVERX-UHFFFAOYSA-N
MW338.22 g/mol
LogP2.21
Rot. Bonds4

About 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile

4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile (PubChem CID 11667228) has the molecular formula C15H11F2NOSe and a molecular weight of 338.22 g/mol. Its IUPAC name is 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile
PubChem CID11667228
Molecular FormulaC15H11F2NOSe
Molecular Weight338.22 g/mol
Exact Mass339.00
IUPAC Name4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile
SMILESN#Cc1ccc(C(O)C(F)(F)[Se]c2ccccc2)cc1
InChIInChI=1S/C15H11F2NOSe/c16-15(17,20-13-4-2-1-3-5-13)14(19)12-8-6-11(10-18)7-9-12/h1-9,14,19H
InChIKeyCVNMDIGAGIVERX-UHFFFAOYSA-N
XLogP2.21
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-phenyl-2,2,2-tris(phenylselanyl)ethanol
CID 12736557
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
methyl 3-(4-cyanophenyl)-2,3-dihydroxy-2-phenylpropanoate
CID 141252703
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
benzonitrile;hydron;fluoride
CID 22022751
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
(14N)benzonitrile
CID 102268532
benzonitrile;trifluoromethanesulfonic acid
CID 174512236
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
(1S)-2,2,2-trifluoro-1-phenylethanol
CID 1472401

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile?
The IUPAC name of 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile (CID 11667228) is 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile?
The canonical SMILES for 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile is N#Cc1ccc(C(O)C(F)(F)[Se]c2ccccc2)cc1.
What is the InChIKey of 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile?
The InChIKey is CVNMDIGAGIVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NOSe/c16-15(17,20-13-4-2-1-3-5-13)14(19)12-8-6-11(10-18)7-9-12/h1-9,14,19H.
What are the key properties of 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile?
4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile has a molecular weight of 338.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1-hydroxy-2-phenylselanylethyl)benzonitrile is sourced from PubChem (CID 11667228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).