4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile

C15H23F4NO — CID 43292792

IUPAC4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(OCC(F)(F)C(F)F)C1
InChIInChI=1S/C15H23F4NO/c1-4-14(2,3)11-6-5-10(8-20)12(7-11)21-9-15(18,19)13(16)17/h10-13H,4-7,9H2,1-3H3
InChIKeyOOKSZLHQWNVLNG-UHFFFAOYSA-N
MW309.35 g/mol
LogP4.65
Rot. Bonds6

About 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile

4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile (PubChem CID 43292792) has the molecular formula C15H23F4NO and a molecular weight of 309.35 g/mol. Its IUPAC name is 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile
PubChem CID43292792
Molecular FormulaC15H23F4NO
Molecular Weight309.35 g/mol
Exact Mass309.17
IUPAC Name4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile
SMILESCCC(C)(C)C1CCC(C#N)C(OCC(F)(F)C(F)F)C1
InChIInChI=1S/C15H23F4NO/c1-4-14(2,3)11-6-5-10(8-20)12(7-11)21-9-15(18,19)13(16)17/h10-13H,4-7,9H2,1-3H3
InChIKeyOOKSZLHQWNVLNG-UHFFFAOYSA-N
XLogP4.65
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile (CID 43292792) is 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile is CCC(C)(C)C1CCC(C#N)C(OCC(F)(F)C(F)F)C1.
What is the InChIKey of 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
The InChIKey is OOKSZLHQWNVLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F4NO/c1-4-14(2,3)11-6-5-10(8-20)12(7-11)21-9-15(18,19)13(16)17/h10-13H,4-7,9H2,1-3H3.
What are the key properties of 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile has a molecular weight of 309.35 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylbutan-2-yl)-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).