[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate

C14H18F6O3 — CID 135134245

IUPAC[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OCC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C14H18F6O3/c1-7(21)23-6-10-3-8-2-9(11(10)4-8)5-12(22,13(15,16)17)14(18,19)20/h8-11,22H,2-6H2,1H3
InChIKeyBLHSYDMQOLKULY-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.46
Rot. Bonds4

About [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate

[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate (PubChem CID 135134245) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate.

Molecular Properties

Compound Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate
PubChem CID135134245
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate
SMILESCC(=O)OCC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C14H18F6O3/c1-7(21)23-6-10-3-8-2-9(11(10)4-8)5-12(22,13(15,16)17)14(18,19)20/h8-11,22H,2-6H2,1H3
InChIKeyBLHSYDMQOLKULY-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The IUPAC name of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate (CID 135134245) is [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate.
What is the SMILES notation for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The canonical SMILES for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate is CC(=O)OCC1CC2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate?
The InChIKey is BLHSYDMQOLKULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c1-7(21)23-6-10-3-8-2-9(11(10)4-8)5-12(22,13(15,16)17)14(18,19)20/h8-11,22H,2-6H2,1H3.
What are the key properties of [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate?
[6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate has a molecular weight of 348.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl acetate is sourced from PubChem (CID 135134245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).