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

C13H15F4NS — CID 59378302

IUPAC2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESC#CC1(F)CCC(C(C#N)SCCC(F)(F)F)CC1
InChIInChI=1S/C13H15F4NS/c1-2-12(14)5-3-10(4-6-12)11(9-18)19-8-7-13(15,16)17/h1,10-11H,3-8H2
InChIKeyJDXQKPIWIITVJM-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.10
Rot. Bonds4

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

2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (PubChem CID 59378302) has the molecular formula C13H15F4NS and a molecular weight of 293.33 g/mol. Its IUPAC name is 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.

Molecular Properties

Compound Name2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
PubChem CID59378302
Molecular FormulaC13H15F4NS
Molecular Weight293.33 g/mol
Exact Mass293.09
IUPAC Name2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
SMILESC#CC1(F)CCC(C(C#N)SCCC(F)(F)F)CC1
InChIInChI=1S/C13H15F4NS/c1-2-12(14)5-3-10(4-6-12)11(9-18)19-8-7-13(15,16)17/h1,10-11H,3-8H2
InChIKeyJDXQKPIWIITVJM-UHFFFAOYSA-N
XLogP4.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methylcyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile
CID 59378290
2-(4-Ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfonyl)acetonitrile
CID 87324966
4-[Cyano(3,3,3-trifluoropropylsulfanyl)methyl]cyclohexane-1-carbonitrile
CID 145543775

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The IUPAC name of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile (CID 59378302) is 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile.
What is the SMILES notation for 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The canonical SMILES for 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is C#CC1(F)CCC(C(C#N)SCCC(F)(F)F)CC1.
What is the InChIKey of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
The InChIKey is JDXQKPIWIITVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NS/c1-2-12(14)5-3-10(4-6-12)11(9-18)19-8-7-13(15,16)17/h1,10-11H,3-8H2.
What are the key properties of 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile?
2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile has a molecular weight of 293.33 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethynyl-4-fluorocyclohexyl)-2-(3,3,3-trifluoropropylsulfanyl)acetonitrile is sourced from PubChem (CID 59378302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).