3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile

C14H11F6NO2S — CID 2739143

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)C(C#N)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO2S/c1-2-3-24(22,23)12(8-21)6-9-4-10(13(15,16)17)7-11(5-9)14(18,19)20/h4-7H,2-3H2,1H3
InChIKeyQUOHUKPNGUVEED-UHFFFAOYSA-N
MW371.30 g/mol
LogP4.41
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile

3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile (PubChem CID 2739143) has the molecular formula C14H11F6NO2S and a molecular weight of 371.30 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
PubChem CID2739143
Molecular FormulaC14H11F6NO2S
Molecular Weight371.30 g/mol
Exact Mass371.04
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
SMILESCCCS(=O)(=O)C(C#N)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H11F6NO2S/c1-2-3-24(22,23)12(8-21)6-9-4-10(13(15,16)17)7-11(5-9)14(18,19)20/h4-7H,2-3H2,1H3
InChIKeyQUOHUKPNGUVEED-UHFFFAOYSA-N
XLogP4.41
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[[3-(Trifluoromethyl)phenyl]methyl]sulfonyl]ethanethioamide
CID 2777473
Bis[3-trifluoro methylbenzyl]sulfone
CID 594361
2-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-1,4-dithiepine 1,1,4,4-tetraoxide
CID 91055417
1-(Ethenylsulfonylmethyl)-3,5-bis(trifluoromethyl)benzene
CID 168288438
(E)-2-methylsulfonyl-3-phenylprop-2-enenitrile
CID 8828251
[(1,1,2,2,3,3,4,4,4-Nonafluorobutane-1-sulfonyl)methyl]benzene
CID 86227880
2-(((3-(Trifluoromethyl)phenyl)methyl)sulfonyl)acetonitrile
CID 2782434
5-methyl-1,1-dioxo-3-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-thiopyran-2,6-dicarbonitrile
CID 2806128
(E)-2-(benzenesulfonyl)-3-[3,5-bis(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5703037
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
CID 5703038
(E)-3-[3,5-bis(trifluoromethyl)phenyl]-2-tert-butylsulfonylprop-2-enenitrile
CID 5703039
(E)-3-[2-fluoro-5-[[3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155517146

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile (CID 2739143) is 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile is CCCS(=O)(=O)C(C#N)=Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile?
The InChIKey is QUOHUKPNGUVEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F6NO2S/c1-2-3-24(22,23)12(8-21)6-9-4-10(13(15,16)17)7-11(5-9)14(18,19)20/h4-7H,2-3H2,1H3.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile?
3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile has a molecular weight of 371.30 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile is sourced from PubChem (CID 2739143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).