1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol

C18H17F11O — CID 162348324

IUPAC1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCC(C)(C)c1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H17F11O/c1-12(2,3)10-6-4-9(5-7-10)11(30)8-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h4-7,11,30H,8H2,1-3H3
InChIKeyPDDKMLSCHCTFBE-UHFFFAOYSA-N
MW458.31 g/mol
LogP6.31
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol

1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (PubChem CID 162348324) has the molecular formula C18H17F11O and a molecular weight of 458.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
PubChem CID162348324
Molecular FormulaC18H17F11O
Molecular Weight458.31 g/mol
Exact Mass458.11
IUPAC Name1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCC(C)(C)c1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C18H17F11O/c1-12(2,3)10-6-4-9(5-7-10)11(30)8-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h4-7,11,30H,8H2,1-3H3
InChIKeyPDDKMLSCHCTFBE-UHFFFAOYSA-N
XLogP6.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (CID 162348324) is 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is CC(C)(C)c1ccc(C(O)CC2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The InChIKey is PDDKMLSCHCTFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F11O/c1-12(2,3)10-6-4-9(5-7-10)11(30)8-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h4-7,11,30H,8H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol has a molecular weight of 458.31 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is sourced from PubChem (CID 162348324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).