(1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

C7H7F3O — CID 131852172

IUPAC(1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@@]12C=C[C@@H](O1)C(F)(F)[C@H]2F
InChIInChI=1S/C7H7F3O/c1-6-3-2-4(11-6)7(9,10)5(6)8/h2-5H,1H3/t4-,5+,6+/m1/s1
InChIKeyAZVBRGUUMJBJKB-SRQIZXRXSA-N
MW164.13 g/mol
LogP1.69
Rot. Bonds

About (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 131852172) has the molecular formula C7H7F3O and a molecular weight of 164.13 g/mol. Its IUPAC name is (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID131852172
Molecular FormulaC7H7F3O
Molecular Weight164.13 g/mol
Exact Mass164.04
IUPAC Name(1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESC[C@@]12C=C[C@@H](O1)C(F)(F)[C@H]2F
InChIInChI=1S/C7H7F3O/c1-6-3-2-4(11-6)7(9,10)5(6)8/h2-5H,1H3/t4-,5+,6+/m1/s1
InChIKeyAZVBRGUUMJBJKB-SRQIZXRXSA-N
XLogP1.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.13
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 131852172) is (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is C[C@@]12C=C[C@@H](O1)C(F)(F)[C@H]2F.
What is the InChIKey of (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AZVBRGUUMJBJKB-SRQIZXRXSA-N. The full InChI is InChI=1S/C7H7F3O/c1-6-3-2-4(11-6)7(9,10)5(6)8/h2-5H,1H3/t4-,5+,6+/m1/s1.
What are the key properties of (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 164.13 g/mol, XLogP of 1.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S)-5,5,6-trifluoro-1-methyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 131852172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).