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

C7H7BrF2O — CID 173233502

IUPAC1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
SMILESFC(F)OC1=CCCC(Br)=C1
InChIInChI=1S/C7H7BrF2O/c8-5-2-1-3-6(4-5)11-7(9)10/h3-4,7H,1-2H2
InChIKeyWPNNIONJGIMGPW-UHFFFAOYSA-N
MW225.03 g/mol
LogP3.18
Rot. Bonds2

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

1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene (PubChem CID 173233502) has the molecular formula C7H7BrF2O and a molecular weight of 225.03 g/mol. Its IUPAC name is 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
PubChem CID173233502
Molecular FormulaC7H7BrF2O
Molecular Weight225.03 g/mol
Exact Mass223.96
IUPAC Name1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene
SMILESFC(F)OC1=CCCC(Br)=C1
InChIInChI=1S/C7H7BrF2O/c8-5-2-1-3-6(4-5)11-7(9)10/h3-4,7H,1-2H2
InChIKeyWPNNIONJGIMGPW-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 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
The IUPAC name of 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene (CID 173233502) is 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene is FC(F)OC1=CCCC(Br)=C1.
What is the InChIKey of 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
The InChIKey is WPNNIONJGIMGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF2O/c8-5-2-1-3-6(4-5)11-7(9)10/h3-4,7H,1-2H2.
What are the key properties of 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene?
1-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 1-bromo-3-(difluoromethoxy)cyclohexa-1,3-diene is sourced from PubChem (CID 173233502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).