methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate

C13H16F6O3 — CID 59429091

IUPACmethyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O3/c1-22-10(20)9-7-3-2-6(4-7)8(9)5-11(21,12(14,15)16)13(17,18)19/h6-9,21H,2-5H2,1H3
InChIKeyIRRCAKYKPMNFSX-UHFFFAOYSA-N
MW334.26 g/mol
LogP3.07
Rot. Bonds3

About methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate

methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 59429091) has the molecular formula C13H16F6O3 and a molecular weight of 334.26 g/mol. Its IUPAC name is methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID59429091
Molecular FormulaC13H16F6O3
Molecular Weight334.26 g/mol
Exact Mass334.10
IUPAC Namemethyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C1C2CCC(C2)C1CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H16F6O3/c1-22-10(20)9-7-3-2-6(4-7)8(9)5-11(21,12(14,15)16)13(17,18)19/h6-9,21H,2-5H2,1H3
InChIKeyIRRCAKYKPMNFSX-UHFFFAOYSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 59429091) is methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C1C2CCC(C2)C1CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IRRCAKYKPMNFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F6O3/c1-22-10(20)9-7-3-2-6(4-7)8(9)5-11(21,12(14,15)16)13(17,18)19/h6-9,21H,2-5H2,1H3.
What are the key properties of methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate?
methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 334.26 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 59429091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).