4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile

C19H15F6NOS — CID 58593340

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile
SMILESN#CCC(O)(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H15F6NOS/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27,6-7-26)14-4-2-1-3-5-14/h1-5,8-10,27H,6,11-12H2
InChIKeyVGYWQIWMAVKQQR-UHFFFAOYSA-N
MW419.39 g/mol
LogP5.76
Rot. Bonds6

About 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile

4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile (PubChem CID 58593340) has the molecular formula C19H15F6NOS and a molecular weight of 419.39 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile
PubChem CID58593340
Molecular FormulaC19H15F6NOS
Molecular Weight419.39 g/mol
Exact Mass419.08
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile
SMILESN#CCC(O)(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C19H15F6NOS/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27,6-7-26)14-4-2-1-3-5-14/h1-5,8-10,27H,6,11-12H2
InChIKeyVGYWQIWMAVKQQR-UHFFFAOYSA-N
XLogP5.76
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.39
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(E)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
CID 102353352
(E,2S)-5-phenylsulfanyl-2-[3-(trifluoromethyl)phenyl]pent-3-en-2-ol
CID 134930760
1,1-Diphenyl-2-(trifluoromethylsulfanyl)ethanol
CID 177559387
3,3-Bis(3-fluorophenyl)-3-hydroxypropanenitrile
CID 10848858
4-Amino-1-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-2-phenylbutan-2-ol
CID 11711527
3-Hydroxy-3,3-bis[2-(trifluoromethyl)phenyl]-propanenitrile
CID 14347486
4-[(E)-4,4,4-trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile
CID 19743082
5-Hydroxy-5-(3-trifluoromethylphenyl)hexanenitrile
CID 19955494
5-Hydroxy-5-[3-(4-trifluoromethylphenyl)phenyl]hexanenitrile
CID 19955512
3-[3-(1,1,1,3,3,3-Hexafluoro-2-hydroxypropan-2-yl)phenyl]propanenitrile
CID 20151859
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[2-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethyl]sulfanylethanol
CID 44252893
4-[4,4,4-Trifluoro-3-hydroxy-3-[(3-hydroxy-3-phenylpropyl)sulfanylmethyl]but-1-enyl]-2-(trifluoromethyl)benzonitrile
CID 54061907

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile (CID 58593340) is 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile is N#CCC(O)(CSCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile?
The InChIKey is VGYWQIWMAVKQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NOS/c20-18(21,22)15-8-13(9-16(10-15)19(23,24)25)11-28-12-17(27,6-7-26)14-4-2-1-3-5-14/h1-5,8-10,27H,6,11-12H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile?
4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile has a molecular weight of 419.39 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methylsulfanyl]-3-hydroxy-3-phenylbutanenitrile is sourced from PubChem (CID 58593340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).