[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate

C12H14F6O3 — CID 173107326

IUPAC[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate
SMILESO=COC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C12H14F6O3/c13-11(14,15)10(20,12(16,17)18)5-9(21-6-19)4-7-1-2-8(9)3-7/h6-8,20H,1-5H2
InChIKeyQSJVXRCQTGICLG-UHFFFAOYSA-N
MW320.23 g/mol
LogP2.96
Rot. Bonds4

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

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate (PubChem CID 173107326) has the molecular formula C12H14F6O3 and a molecular weight of 320.23 g/mol. Its IUPAC name is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate.

Molecular Properties

Compound Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate
PubChem CID173107326
Molecular FormulaC12H14F6O3
Molecular Weight320.23 g/mol
Exact Mass320.08
IUPAC Name[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate
SMILESO=COC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2
InChIInChI=1S/C12H14F6O3/c13-11(14,15)10(20,12(16,17)18)5-9(21-6-19)4-7-1-2-8(9)3-7/h6-8,20H,1-5H2
InChIKeyQSJVXRCQTGICLG-UHFFFAOYSA-N
XLogP2.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate;[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 159841949
1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 20743874
1,1,1,3,3,3-hexafluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol;2-methylpropane
CID 91230238
(1R,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]heptan-2-ol
CID 101087831
1,1,1-trifluoro-2-(2-fluoro-2-bicyclo[2.2.1]heptanyl)propan-2-ol
CID 58165688
(2-propoxy-2-bicyclo[2.2.1]heptanyl)methanamine
CID 165495975
(2,2-dihydroxy-1-adamantyl) formate
CID 91606280
tert-butyl [1,1,1,3,3,3-hexafluoro-2-[(2-fluoro-2-bicyclo[2.2.1]heptanyl)methyl]propan-2-yl] carbonate
CID 58205797
[2-oxo-2-[(2-propyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl] 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 59814172
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 20681901
[(2S)-2-ethyl-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
CID 101419322
2-(2,2-difluoro-2-methylsulfonylethyl)-2-methylbicyclo[2.2.1]heptane
CID 71213686

Frequently Asked Questions

What is the IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate?
The IUPAC name of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate (CID 173107326) is [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate.
What is the SMILES notation for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate?
The canonical SMILES for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate is O=COC1(CC(O)(C(F)(F)F)C(F)(F)F)CC2CCC1C2.
What is the InChIKey of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate?
The InChIKey is QSJVXRCQTGICLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F6O3/c13-11(14,15)10(20,12(16,17)18)5-9(21-6-19)4-7-1-2-8(9)3-7/h6-8,20H,1-5H2.
What are the key properties of [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate?
[2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate has a molecular weight of 320.23 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl] formate is sourced from PubChem (CID 173107326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).