4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile

C14H21F4NO — CID 43292791

IUPAC4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(OCC(F)(F)C(F)F)C1
InChIInChI=1S/C14H21F4NO/c1-13(2,3)10-5-4-9(7-19)11(6-10)20-8-14(17,18)12(15)16/h9-12H,4-6,8H2,1-3H3
InChIKeyKTLPPCNXUSLYGM-UHFFFAOYSA-N
MW295.32 g/mol
LogP4.26
Rot. Bonds4

About 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile

4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile (PubChem CID 43292791) has the molecular formula C14H21F4NO and a molecular weight of 295.32 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile
PubChem CID43292791
Molecular FormulaC14H21F4NO
Molecular Weight295.32 g/mol
Exact Mass295.16
IUPAC Name4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)C(OCC(F)(F)C(F)F)C1
InChIInChI=1S/C14H21F4NO/c1-13(2,3)10-5-4-9(7-19)11(6-10)20-8-14(17,18)12(15)16/h9-12H,4-6,8H2,1-3H3
InChIKeyKTLPPCNXUSLYGM-UHFFFAOYSA-N
XLogP4.26
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 54.26
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-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile (CID 43292791) is 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)C(OCC(F)(F)C(F)F)C1.
What is the InChIKey of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
The InChIKey is KTLPPCNXUSLYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F4NO/c1-13(2,3)10-5-4-9(7-19)11(6-10)20-8-14(17,18)12(15)16/h9-12H,4-6,8H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile?
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile has a molecular weight of 295.32 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxy)cyclohexane-1-carbonitrile is sourced from PubChem (CID 43292791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).