1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol

C18H18F11NO — CID 162347554

IUPAC1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCCN(CC)c1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C18H18F11NO/c1-3-30(4-2)11-8-6-5-7-10(11)12(31)9-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5-8,12,31H,3-4,9H2,1-2H3
InChIKeyVGNCKJNAYCHZPK-UHFFFAOYSA-N
MW473.33 g/mol
LogP5.85
Rot. Bonds6

About 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol

1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (PubChem CID 162347554) has the molecular formula C18H18F11NO and a molecular weight of 473.33 g/mol. Its IUPAC name is 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.

Molecular Properties

Compound Name1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
PubChem CID162347554
Molecular FormulaC18H18F11NO
Molecular Weight473.33 g/mol
Exact Mass473.12
IUPAC Name1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol
SMILESCCN(CC)c1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C18H18F11NO/c1-3-30(4-2)11-8-6-5-7-10(11)12(31)9-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5-8,12,31H,3-4,9H2,1-2H3
InChIKeyVGNCKJNAYCHZPK-UHFFFAOYSA-N
XLogP5.85
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 55.85
H-Bond Donors ≤ 51
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-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The IUPAC name of 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol (CID 162347554) is 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol.
What is the SMILES notation for 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The canonical SMILES for 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is CCN(CC)c1ccccc1C(O)CC1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
The InChIKey is VGNCKJNAYCHZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F11NO/c1-3-30(4-2)11-8-6-5-7-10(11)12(31)9-13(19)14(20,21)16(24,25)18(28,29)17(26,27)15(13,22)23/h5-8,12,31H,3-4,9H2,1-2H3.
What are the key properties of 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol?
1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol has a molecular weight of 473.33 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylamino)phenyl]-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)ethanol is sourced from PubChem (CID 162347554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).