(E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile

C18H12F5NO2S — CID 155531376

IUPAC(E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(C(F)(F)F)c(F)c2)ccc1F
InChIInChI=1S/C18H12F5NO2S/c1-27(25,26)14(10-24)9-13-7-11(3-5-16(13)19)6-12-2-4-15(17(20)8-12)18(21,22)23/h2-5,7-9H,6H2,1H3/b14-9+
InChIKeyBBAHEJVQSCARTM-NTEUORMPSA-N
MW401.36 g/mol
LogP4.48
Rot. Bonds4

About (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile

(E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 155531376) has the molecular formula C18H12F5NO2S and a molecular weight of 401.36 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID155531376
Molecular FormulaC18H12F5NO2S
Molecular Weight401.36 g/mol
Exact Mass401.05
IUPAC Name(E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(C(F)(F)F)c(F)c2)ccc1F
InChIInChI=1S/C18H12F5NO2S/c1-27(25,26)14(10-24)9-13-7-11(3-5-16(13)19)6-12-2-4-15(17(20)8-12)18(21,22)23/h2-5,7-9H,6H2,1H3/b14-9+
InChIKeyBBAHEJVQSCARTM-NTEUORMPSA-N
XLogP4.48
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 54.48
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

3-[3,5-Bis(trifluoromethyl)phenyl]-2-propylsulfonylprop-2-enenitrile
CID 2739143
(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
(E)-3-[2-fluoro-5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155528884
(E)-3-[2-fluoro-5-[[4-(trifluoromethylsulfanyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155545074
(E)-3-[5-[(3,4-difluorophenyl)methyl]-2-fluorophenyl]-2-methylsulfonylprop-2-enenitrile
CID 155545569
(E)-3-[2-fluoro-5-[[4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
CID 155554729
Phenyl(4-trifluoromethylphenyl)(trifluoro-methylsulfonyl)methane
CID 85971651
Pentafluorophenyl(4-trifluoromethylphenyl)-(trifluoromethylsulfonyl)methane
CID 129748804
1-[(E)-1-benzylsulfonylprop-1-en-2-yl]-4-(trifluoromethyl)benzene
CID 135086925

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile (CID 155531376) is (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile is CS(=O)(=O)/C(C#N)=C/c1cc(Cc2ccc(C(F)(F)F)c(F)c2)ccc1F.
What is the InChIKey of (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is BBAHEJVQSCARTM-NTEUORMPSA-N. The full InChI is InChI=1S/C18H12F5NO2S/c1-27(25,26)14(10-24)9-13-7-11(3-5-16(13)19)6-12-2-4-15(17(20)8-12)18(21,22)23/h2-5,7-9H,6H2,1H3/b14-9+.
What are the key properties of (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 401.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 155531376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).