[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate

C14H18F6O4 — CID 89176028

IUPAC[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1(O)C2
InChIInChI=1S/C14H18F6O4/c15-13(16,17)12(23,14(18,19)20)3-1-5-24-10(21)9-6-8-2-4-11(9,22)7-8/h8-9,22-23H,1-7H2
InChIKeyGYIJGKZMXDCOOA-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.72
Rot. Bonds5

About [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate

[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89176028) has the molecular formula C14H18F6O4 and a molecular weight of 364.28 g/mol. Its IUPAC name is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89176028
Molecular FormulaC14H18F6O4
Molecular Weight364.28 g/mol
Exact Mass364.11
IUPAC Name[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1(O)C2
InChIInChI=1S/C14H18F6O4/c15-13(16,17)12(23,14(18,19)20)3-1-5-24-10(21)9-6-8-2-4-11(9,22)7-8/h8-9,22-23H,1-7H2
InChIKeyGYIJGKZMXDCOOA-UHFFFAOYSA-N
XLogP2.72
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate (CID 89176028) is [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate is O=C(OCCCC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1(O)C2.
What is the InChIKey of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GYIJGKZMXDCOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O4/c15-13(16,17)12(23,14(18,19)20)3-1-5-24-10(21)9-6-8-2-4-11(9,22)7-8/h8-9,22-23H,1-7H2.
What are the key properties of [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate?
[5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 364.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentyl] 1-hydroxybicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89176028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).