(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

C8H5F7O — CID 10538612

IUPAC(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@]1(F)C(F)(F)F
InChIInChI=1S/C8H5F7O/c9-6(8(13,14)15)4-2-1-3(16-4)5(6)7(10,11)12/h1-5H/t3-,4+,5+,6-/m0/s1
InChIKeyAVGYWBXLVJDBDQ-KCDKBNATSA-N
MW250.11 g/mol
LogP2.77
Rot. Bonds

About (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene

(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 10538612) has the molecular formula C8H5F7O and a molecular weight of 250.11 g/mol. Its IUPAC name is (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID10538612
Molecular FormulaC8H5F7O
Molecular Weight250.11 g/mol
Exact Mass250.02
IUPAC Name(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
SMILESFC(F)(F)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@]1(F)C(F)(F)F
InChIInChI=1S/C8H5F7O/c9-6(8(13,14)15)4-2-1-3(16-4)5(6)7(10,11)12/h1-5H/t3-,4+,5+,6-/m0/s1
InChIKeyAVGYWBXLVJDBDQ-KCDKBNATSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.11
LogP ≤ 52.77
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,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene (CID 10538612) is (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is FC(F)(F)[C@@H]1[C@@H]2C=C[C@@H](O2)[C@@]1(F)C(F)(F)F.
What is the InChIKey of (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is AVGYWBXLVJDBDQ-KCDKBNATSA-N. The full InChI is InChI=1S/C8H5F7O/c9-6(8(13,14)15)4-2-1-3(16-4)5(6)7(10,11)12/h1-5H/t3-,4+,5+,6-/m0/s1.
What are the key properties of (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene?
(1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 250.11 g/mol, XLogP of 2.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5R,6R)-5-fluoro-5,6-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 10538612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).