2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

C13H15F4NO2S — CID 87324966

IUPAC2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESC#CC1(F)CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H15F4NO2S/c1-2-12(14)5-3-10(4-6-12)11(9-18)21(19,20)8-7-13(15,16)17/h1,10-11H,3-8H2
InChIKeyFMAHBHWXMANNLX-UHFFFAOYSA-N
MW325.33 g/mol
LogP2.78
Rot. Bonds4

About 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile

2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (PubChem CID 87324966) has the molecular formula C13H15F4NO2S and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
PubChem CID87324966
Molecular FormulaC13H15F4NO2S
Molecular Weight325.33 g/mol
Exact Mass325.08
IUPAC Name2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
SMILESC#CC1(F)CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H15F4NO2S/c1-2-12(14)5-3-10(4-6-12)11(9-18)21(19,20)8-7-13(15,16)17/h1,10-11H,3-8H2
InChIKeyFMAHBHWXMANNLX-UHFFFAOYSA-N
XLogP2.78
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The IUPAC name of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile (CID 87324966) is 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile.
What is the SMILES notation for 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The canonical SMILES for 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is C#CC1(F)CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
The InChIKey is FMAHBHWXMANNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2S/c1-2-12(14)5-3-10(4-6-12)11(9-18)21(19,20)8-7-13(15,16)17/h1,10-11H,3-8H2.
What are the key properties of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile?
2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile has a molecular weight of 325.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile is sourced from PubChem (CID 87324966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).