4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol

C16H21F5O2 — CID 58589820

IUPAC4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H21F5O2/c1-13(22,16(19,20)21)15(17,18)14(23)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12,22-23H,2-6H2,1H3
InChIKeyKKUPWLSYPMADIB-UHFFFAOYSA-N
MW340.33 g/mol
LogP3.37
Rot. Bonds2

About 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol

4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (PubChem CID 58589820) has the molecular formula C16H21F5O2 and a molecular weight of 340.33 g/mol. Its IUPAC name is 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.

Molecular Properties

Compound Name4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
PubChem CID58589820
Molecular FormulaC16H21F5O2
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Name4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESCC(O)(C(F)(F)F)C(F)(F)C1(O)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C16H21F5O2/c1-13(22,16(19,20)21)15(17,18)14(23)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12,22-23H,2-6H2,1H3
InChIKeyKKUPWLSYPMADIB-UHFFFAOYSA-N
XLogP3.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The IUPAC name of 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (CID 58589820) is 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.
What is the SMILES notation for 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The canonical SMILES for 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is CC(O)(C(F)(F)F)C(F)(F)C1(O)CC2CC1C1C3CCC(C3)C21.
What is the InChIKey of 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The InChIKey is KKUPWLSYPMADIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F5O2/c1-13(22,16(19,20)21)15(17,18)14(23)6-9-5-10(14)12-8-3-2-7(4-8)11(9)12/h7-12,22-23H,2-6H2,1H3.
What are the key properties of 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol has a molecular weight of 340.33 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,3,3,3-pentafluoro-2-hydroxy-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is sourced from PubChem (CID 58589820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).