2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C13H20F3NO2S — CID 67248650

IUPAC2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESCC1(C)CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2S/c1-12(2)5-3-10(4-6-12)11(9-17)20(18,19)8-7-13(14,15)16/h10-11H,3-8H2,1-2H3
InChIKeyPXIPBBCGWQYHSP-UHFFFAOYSA-N
MW311.37 g/mol
LogP3.46
Rot. Bonds4

About 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 67248650) has the molecular formula C13H20F3NO2S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID67248650
Molecular FormulaC13H20F3NO2S
Molecular Weight311.37 g/mol
Exact Mass311.12
IUPAC Name2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESCC1(C)CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H20F3NO2S/c1-12(2)5-3-10(4-6-12)11(9-17)20(18,19)8-7-13(14,15)16/h10-11H,3-8H2,1-2H3
InChIKeyPXIPBBCGWQYHSP-UHFFFAOYSA-N
XLogP3.46
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 67248650) is 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is CC1(C)CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is PXIPBBCGWQYHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2S/c1-12(2)5-3-10(4-6-12)11(9-17)20(18,19)8-7-13(14,15)16/h10-11H,3-8H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 311.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 67248650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).