5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile

C16H11F4NOS — CID 175504028

IUPAC5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile
SMILESCc1ccc(-c2cc(S(=O)C(F)C(F)F)c(C#N)cc2F)cc1
InChIInChI=1S/C16H11F4NOS/c1-9-2-4-10(5-3-9)12-7-14(11(8-21)6-13(12)17)23(22)16(20)15(18)19/h2-7,15-16H,1H3
InChIKeyJCYYUOIOKWSIIN-UHFFFAOYSA-N
MW341.33 g/mol
LogP4.34
Rot. Bonds4

About 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile

5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile (PubChem CID 175504028) has the molecular formula C16H11F4NOS and a molecular weight of 341.33 g/mol. Its IUPAC name is 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile.

Molecular Properties

Compound Name5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile
PubChem CID175504028
Molecular FormulaC16H11F4NOS
Molecular Weight341.33 g/mol
Exact Mass341.05
IUPAC Name5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile
SMILESCc1ccc(-c2cc(S(=O)C(F)C(F)F)c(C#N)cc2F)cc1
InChIInChI=1S/C16H11F4NOS/c1-9-2-4-10(5-3-9)12-7-14(11(8-21)6-13(12)17)23(22)16(20)15(18)19/h2-7,15-16H,1H3
InChIKeyJCYYUOIOKWSIIN-UHFFFAOYSA-N
XLogP4.34
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile?
The IUPAC name of 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile (CID 175504028) is 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile.
What is the SMILES notation for 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile?
The canonical SMILES for 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile is Cc1ccc(-c2cc(S(=O)C(F)C(F)F)c(C#N)cc2F)cc1.
What is the InChIKey of 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile?
The InChIKey is JCYYUOIOKWSIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4NOS/c1-9-2-4-10(5-3-9)12-7-14(11(8-21)6-13(12)17)23(22)16(20)15(18)19/h2-7,15-16H,1H3.
What are the key properties of 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile?
5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile has a molecular weight of 341.33 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-(4-methylphenyl)-2-(1,2,2-trifluoroethylsulfinyl)benzonitrile is sourced from PubChem (CID 175504028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).