2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane

C6H5BrF4O2 — CID 140500956

IUPAC2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane
SMILESFC(OC=C(Br)C(F)(F)F)C1CO1
InChIInChI=1S/C6H5BrF4O2/c7-4(6(9,10)11)2-13-5(8)3-1-12-3/h2-3,5H,1H2
InChIKeyBREGGUQMTCVPNR-UHFFFAOYSA-N
MW265.00 g/mol
LogP2.50
Rot. Bonds3

About 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane

2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane (PubChem CID 140500956) has the molecular formula C6H5BrF4O2 and a molecular weight of 265.00 g/mol. Its IUPAC name is 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane.

Molecular Properties

Compound Name2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane
PubChem CID140500956
Molecular FormulaC6H5BrF4O2
Molecular Weight265.00 g/mol
Exact Mass263.94
IUPAC Name2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane
SMILESFC(OC=C(Br)C(F)(F)F)C1CO1
InChIInChI=1S/C6H5BrF4O2/c7-4(6(9,10)11)2-13-5(8)3-1-12-3/h2-3,5H,1H2
InChIKeyBREGGUQMTCVPNR-UHFFFAOYSA-N
XLogP2.50
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.00
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane?
The IUPAC name of 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane (CID 140500956) is 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane.
What is the SMILES notation for 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane?
The canonical SMILES for 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane is FC(OC=C(Br)C(F)(F)F)C1CO1.
What is the InChIKey of 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane?
The InChIKey is BREGGUQMTCVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF4O2/c7-4(6(9,10)11)2-13-5(8)3-1-12-3/h2-3,5H,1H2.
What are the key properties of 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane?
2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane has a molecular weight of 265.00 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-3,3,3-trifluoroprop-1-enoxy)-fluoromethyl]oxirane is sourced from PubChem (CID 140500956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).