[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate

C9H11F3O2 — CID 12594106

IUPAC[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyTYDZLCYUJXYSAI-RRKCRQDMSA-N
MW208.18 g/mol
LogP2.28
Rot. Bonds1

About [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate

[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate (PubChem CID 12594106) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
PubChem CID12594106
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)C(F)(F)F
InChIInChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m0/s1
InChIKeyTYDZLCYUJXYSAI-RRKCRQDMSA-N
XLogP2.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate (CID 12594106) is [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate is O=C(O[C@@H]1C[C@H]2CC[C@@H]1C2)C(F)(F)F.
What is the InChIKey of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
The InChIKey is TYDZLCYUJXYSAI-RRKCRQDMSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)8(13)14-7-4-5-1-2-6(7)3-5/h5-7H,1-4H2/t5-,6+,7+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate?
[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate has a molecular weight of 208.18 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 12594106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).