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

C15H19F5O2 — CID 58589816

IUPAC4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESOC(C(F)(F)F)C(F)(F)C1(O)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H19F5O2/c16-14(17,12(21)15(18,19)20)13(22)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h6-12,21-22H,1-5H2
InChIKeySSIAMGMNHLSYEV-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.98
Rot. Bonds2

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

4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (PubChem CID 58589816) has the molecular formula C15H19F5O2 and a molecular weight of 326.31 g/mol. Its IUPAC name is 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol.

Molecular Properties

Compound Name4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
PubChem CID58589816
Molecular FormulaC15H19F5O2
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
SMILESOC(C(F)(F)F)C(F)(F)C1(O)CC2CC1C1C3CCC(C3)C21
InChIInChI=1S/C15H19F5O2/c16-14(17,12(21)15(18,19)20)13(22)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h6-12,21-22H,1-5H2
InChIKeySSIAMGMNHLSYEV-UHFFFAOYSA-N
XLogP2.98
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol with MolForge

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Related Compounds

exo-4-Hydroxy-exo-endo-tetracyclo(6.2.1.13,602,7)
CID 138972
2,3,3,4,4,5,5,6-Octafluorotricyclo[5.2.1.02,6]decan-8-ol
CID 12040131
9,10-Dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 21301228
2,3,3,4,5,5,6-Heptafluoro-4-methyltricyclo[5.2.1.02,6]decan-8-ol
CID 22088755
1,1,1-Trifluoro-3-(4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)propan-2-ol
CID 22976673
5-(9,10-Dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)-1,1,1,3,3-pentafluoropentane-2,2,4-triol
CID 23520729
4,5,5-Trifluorotetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 57558652
5,5-Difluoro-9,10-dimethyl-4-(trifluoromethyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol
CID 57793579
3,3-Difluoro-2-(trifluoromethyl)spiro[oxolane-5,4'-tetracyclo[6.2.1.13,6.02,7]dodecane]-2,4-diol
CID 57984008
1,1,2,2-Tetrafluoro-2-(9-hydroxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)ethanesulfonate
CID 58445652
8-(1,1,3,3,3-Pentafluoro-2-hydroxypropyl)tricyclo[5.2.1.02,6]decan-8-ol
CID 58589814
1,1,1,3,3-Pentafluoro-3-(8-hydroxy-8-tricyclo[5.2.1.02,6]decanyl)propane-2,2-diol
CID 58589817

Frequently Asked Questions

What is the IUPAC name of 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The IUPAC name of 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol (CID 58589816) is 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)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-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The canonical SMILES for 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is OC(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-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
The InChIKey is SSIAMGMNHLSYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5O2/c16-14(17,12(21)15(18,19)20)13(22)5-8-4-9(13)11-7-2-1-6(3-7)10(8)11/h6-12,21-22H,1-5H2.
What are the key properties of 4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol?
4-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol has a molecular weight of 326.31 g/mol, XLogP of 2.98, 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-hydroxypropyl)tetracyclo[6.2.1.13,6.02,7]dodecan-4-ol is sourced from PubChem (CID 58589816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).