2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile

C12H17F4NS — CID 59378286

IUPAC2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile
SMILESCC(F)(F)CCSC(C#N)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F4NS/c1-11(13,14)6-7-18-10(8-17)9-2-4-12(15,16)5-3-9/h9-10H,2-7H2,1H3
InChIKeyVOLWFBBYOJDWOM-UHFFFAOYSA-N
MW283.33 g/mol
LogP4.48
Rot. Bonds5

About 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile

2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile (PubChem CID 59378286) has the molecular formula C12H17F4NS and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile
PubChem CID59378286
Molecular FormulaC12H17F4NS
Molecular Weight283.33 g/mol
Exact Mass283.10
IUPAC Name2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile
SMILESCC(F)(F)CCSC(C#N)C1CCC(F)(F)CC1
InChIInChI=1S/C12H17F4NS/c1-11(13,14)6-7-18-10(8-17)9-2-4-12(15,16)5-3-9/h9-10H,2-7H2,1H3
InChIKeyVOLWFBBYOJDWOM-UHFFFAOYSA-N
XLogP4.48
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile?
The IUPAC name of 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile (CID 59378286) is 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile.
What is the SMILES notation for 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile?
The canonical SMILES for 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile is CC(F)(F)CCSC(C#N)C1CCC(F)(F)CC1.
What is the InChIKey of 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile?
The InChIKey is VOLWFBBYOJDWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F4NS/c1-11(13,14)6-7-18-10(8-17)9-2-4-12(15,16)5-3-9/h9-10H,2-7H2,1H3.
What are the key properties of 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile?
2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile has a molecular weight of 283.33 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorobutylsulfanyl)-2-(4,4-difluorocyclohexyl)acetonitrile is sourced from PubChem (CID 59378286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).