2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene

C8H8BrF3O — CID 139834469

IUPAC2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1(C(F)(F)F)C=C(Br)C=CC1
InChIInChI=1S/C8H8BrF3O/c1-13-7(8(10,11)12)4-2-3-6(9)5-7/h2-3,5H,4H2,1H3
InChIKeyHXYVRYFOUFAUPN-UHFFFAOYSA-N
MW257.05 g/mol
LogP3.17
Rot. Bonds1

About 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene

2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 139834469) has the molecular formula C8H8BrF3O and a molecular weight of 257.05 g/mol. Its IUPAC name is 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID139834469
Molecular FormulaC8H8BrF3O
Molecular Weight257.05 g/mol
Exact Mass255.97
IUPAC Name2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1(C(F)(F)F)C=C(Br)C=CC1
InChIInChI=1S/C8H8BrF3O/c1-13-7(8(10,11)12)4-2-3-6(9)5-7/h2-3,5H,4H2,1H3
InChIKeyHXYVRYFOUFAUPN-UHFFFAOYSA-N
XLogP3.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.05
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene (CID 139834469) is 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene is COC1(C(F)(F)F)C=C(Br)C=CC1.
What is the InChIKey of 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is HXYVRYFOUFAUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3O/c1-13-7(8(10,11)12)4-2-3-6(9)5-7/h2-3,5H,4H2,1H3.
What are the key properties of 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene?
2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 257.05 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-methoxy-6-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139834469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).