2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile

C15H14F3NO4S — CID 71039254

IUPAC2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H14F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11,14,21H,2-3H2,1H3
InChIKeyFPXMFUFGIYOAEO-UHFFFAOYSA-N
MW361.34 g/mol
LogP2.26
Rot. Bonds5

About 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile

2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile (PubChem CID 71039254) has the molecular formula C15H14F3NO4S and a molecular weight of 361.34 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
PubChem CID71039254
Molecular FormulaC15H14F3NO4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Name2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1C(O)C(C#N)C(=O)C1CC1
InChIInChI=1S/C15H14F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11,14,21H,2-3H2,1H3
InChIKeyFPXMFUFGIYOAEO-UHFFFAOYSA-N
XLogP2.26
TPSA95.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
The IUPAC name of 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile (CID 71039254) is 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
The canonical SMILES for 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile is CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(O)C(C#N)C(=O)C1CC1.
What is the InChIKey of 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
The InChIKey is FPXMFUFGIYOAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO4S/c1-24(22,23)12-6-9(15(16,17)18)4-5-10(12)14(21)11(7-19)13(20)8-2-3-8/h4-6,8,11,14,21H,2-3H2,1H3.
What are the key properties of 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile?
2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile has a molecular weight of 361.34 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-3-hydroxy-3-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]propanenitrile is sourced from PubChem (CID 71039254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).