1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol

C20H34F4O2 — CID 22993218

IUPAC1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol
SMILESCCCC1CCC(C(F)(F)C(F)(F)C2CCC(C(O)CCO)CC2)CC1
InChIInChI=1S/C20H34F4O2/c1-2-3-14-4-8-16(9-5-14)19(21,22)20(23,24)17-10-6-15(7-11-17)18(26)12-13-25/h14-18,25-26H,2-13H2,1H3
InChIKeyQWXPXAOKFPOJIJ-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.41
Rot. Bonds8

About 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol

1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol (PubChem CID 22993218) has the molecular formula C20H34F4O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol.

Molecular Properties

Compound Name1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol
PubChem CID22993218
Molecular FormulaC20H34F4O2
Molecular Weight382.48 g/mol
Exact Mass382.25
IUPAC Name1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol
SMILESCCCC1CCC(C(F)(F)C(F)(F)C2CCC(C(O)CCO)CC2)CC1
InChIInChI=1S/C20H34F4O2/c1-2-3-14-4-8-16(9-5-14)19(21,22)20(23,24)17-10-6-15(7-11-17)18(26)12-13-25/h14-18,25-26H,2-13H2,1H3
InChIKeyQWXPXAOKFPOJIJ-UHFFFAOYSA-N
XLogP5.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.41
H-Bond Donors ≤ 52
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 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol?
The IUPAC name of 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol (CID 22993218) is 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol.
What is the SMILES notation for 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol?
The canonical SMILES for 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol is CCCC1CCC(C(F)(F)C(F)(F)C2CCC(C(O)CCO)CC2)CC1.
What is the InChIKey of 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol?
The InChIKey is QWXPXAOKFPOJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F4O2/c1-2-3-14-4-8-16(9-5-14)19(21,22)20(23,24)17-10-6-15(7-11-17)18(26)12-13-25/h14-18,25-26H,2-13H2,1H3.
What are the key properties of 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol?
1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol has a molecular weight of 382.48 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1,1,2,2-tetrafluoro-2-(4-propylcyclohexyl)ethyl]cyclohexyl]propane-1,3-diol is sourced from PubChem (CID 22993218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).