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

C19H15F4NO3S — CID 155520749

IUPAC(E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCOc1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1C(F)(F)F
InChIInChI=1S/C19H15F4NO3S/c1-27-18-6-4-13(9-16(18)19(21,22)23)7-12-3-5-17(20)14(8-12)10-15(11-24)28(2,25)26/h3-6,8-10H,7H2,1-2H3/b15-10+
InChIKeyICHPSJKJJRUPMJ-XNTDXEJSSA-N
MW413.39 g/mol
LogP4.35
Rot. Bonds5

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

(E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile (PubChem CID 155520749) has the molecular formula C19H15F4NO3S and a molecular weight of 413.39 g/mol. Its IUPAC name is (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
PubChem CID155520749
Molecular FormulaC19H15F4NO3S
Molecular Weight413.39 g/mol
Exact Mass413.07
IUPAC Name(E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile
SMILESCOc1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1C(F)(F)F
InChIInChI=1S/C19H15F4NO3S/c1-27-18-6-4-13(9-16(18)19(21,22)23)7-12-3-5-17(20)14(8-12)10-15(11-24)28(2,25)26/h3-6,8-10H,7H2,1-2H3/b15-10+
InChIKeyICHPSJKJJRUPMJ-XNTDXEJSSA-N
XLogP4.35
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The IUPAC name of (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile (CID 155520749) is (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The canonical SMILES for (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile is COc1ccc(Cc2ccc(F)c(/C=C(\C#N)S(C)(=O)=O)c2)cc1C(F)(F)F.
What is the InChIKey of (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
The InChIKey is ICHPSJKJJRUPMJ-XNTDXEJSSA-N. The full InChI is InChI=1S/C19H15F4NO3S/c1-27-18-6-4-13(9-16(18)19(21,22)23)7-12-3-5-17(20)14(8-12)10-15(11-24)28(2,25)26/h3-6,8-10H,7H2,1-2H3/b15-10+.
What are the key properties of (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile?
(E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile has a molecular weight of 413.39 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-fluoro-5-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]phenyl]-2-methylsulfonylprop-2-enenitrile is sourced from PubChem (CID 155520749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).