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

C8H8BrF3O — CID 138465024

IUPAC4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=C(C(F)(F)F)CCC(Br)=C1
InChIInChI=1S/C8H8BrF3O/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h4H,2-3H2,1H3
InChIKeyLBLUQYFPFPGAQT-UHFFFAOYSA-N
MW257.05 g/mol
LogP3.52
Rot. Bonds1

About 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene

4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 138465024) has the molecular formula C8H8BrF3O and a molecular weight of 257.05 g/mol. Its IUPAC name is 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID138465024
Molecular FormulaC8H8BrF3O
Molecular Weight257.05 g/mol
Exact Mass255.97
IUPAC Name4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
SMILESCOC1=C(C(F)(F)F)CCC(Br)=C1
InChIInChI=1S/C8H8BrF3O/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h4H,2-3H2,1H3
InChIKeyLBLUQYFPFPGAQT-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
CID 89326163
(5E)-5-[(Z)-1-methoxybut-2-enylidene]-6-methylidene-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 89785782
12-Bromo-9-methoxy-6-methyl-10-(trifluoromethyl)tricyclo[6.4.0.02,4]dodeca-1,5,7,9,11-pentaene
CID 90902719
5-Bromo-2-(1,1-difluoroethoxy)cyclohexa-1,3-diene
CID 117841187
2-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 123582717
5-Bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene
CID 132196383
1-Methyl-2-(trifluoromethoxy)cyclohexa-1,3-diene
CID 141985942
6-[(E)-1-bromo-3-fluorobut-1-enyl]-5-ethyl-2H-pyran
CID 142869295
3-(Difluoromethoxy)-1-ethylcyclohexa-1,3-diene
CID 143273290

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene (CID 138465024) is 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is COC1=C(C(F)(F)F)CCC(Br)=C1.
What is the InChIKey of 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is LBLUQYFPFPGAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3O/c1-13-7-4-5(9)2-3-6(7)8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene?
4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 257.05 g/mol, XLogP of 3.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methoxy-1-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 138465024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).