2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene

C7H7BrF2O — CID 23219194

IUPAC2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
SMILESFC(F)OC1=CCCC=C1Br
InChIInChI=1S/C7H7BrF2O/c8-5-3-1-2-4-6(5)11-7(9)10/h3-4,7H,1-2H2
InChIKeyJSTYLOFQZHWDPF-UHFFFAOYSA-N
MW225.03 g/mol
LogP3.18
Rot. Bonds2

About 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene

2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene (PubChem CID 23219194) has the molecular formula C7H7BrF2O and a molecular weight of 225.03 g/mol. Its IUPAC name is 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
PubChem CID23219194
Molecular FormulaC7H7BrF2O
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
SMILESFC(F)OC1=CCCC=C1Br
InChIInChI=1S/C7H7BrF2O/c8-5-3-1-2-4-6(5)11-7(9)10/h3-4,7H,1-2H2
InChIKeyJSTYLOFQZHWDPF-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.03
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene (CID 23219194) is 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene is FC(F)OC1=CCCC=C1Br.
What is the InChIKey of 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is JSTYLOFQZHWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2O/c8-5-3-1-2-4-6(5)11-7(9)10/h3-4,7H,1-2H2.
What are the key properties of 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene has a molecular weight of 225.03 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 23219194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).