(1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

C8H3BrF6O — CID 10662627

IUPAC(1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)[C@@]2(Br)C=C[C@@H]1O2
InChIInChI=1S/C8H3BrF6O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-3H/t3-,6+/m0/s1
InChIKeyBPKODAAKQAGIPQ-BBIVZNJYSA-N
MW309.00 g/mol
LogP3.47
Rot. Bonds

About (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene

(1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (PubChem CID 10662627) has the molecular formula C8H3BrF6O and a molecular weight of 309.00 g/mol. Its IUPAC name is (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name(1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
PubChem CID10662627
Molecular FormulaC8H3BrF6O
Molecular Weight309.00 g/mol
Exact Mass307.93
IUPAC Name(1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene
SMILESFC(F)(F)C1=C(C(F)(F)F)[C@@]2(Br)C=C[C@@H]1O2
InChIInChI=1S/C8H3BrF6O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-3H/t3-,6+/m0/s1
InChIKeyBPKODAAKQAGIPQ-BBIVZNJYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.00
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene (CID 10662627) is (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is FC(F)(F)C1=C(C(F)(F)F)[C@@]2(Br)C=C[C@@H]1O2.
What is the InChIKey of (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is BPKODAAKQAGIPQ-BBIVZNJYSA-N. The full InChI is InChI=1S/C8H3BrF6O/c9-6-2-1-3(16-6)4(7(10,11)12)5(6)8(13,14)15/h1-3H/t3-,6+/m0/s1.
What are the key properties of (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene?
(1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 309.00 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-bromo-2,3-bis(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 10662627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).