1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

C8H5BrF6 — CID 23123823

IUPAC1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(Br)=C1
InChIInChI=1S/C8H5BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-2,5H,3H2
InChIKeyJMNYBFGTZNPNHQ-UHFFFAOYSA-N
MW295.02 g/mol
LogP4.34
Rot. Bonds

About 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene

1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 23123823) has the molecular formula C8H5BrF6 and a molecular weight of 295.02 g/mol. Its IUPAC name is 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID23123823
Molecular FormulaC8H5BrF6
Molecular Weight295.02 g/mol
Exact Mass293.95
IUPAC Name1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC(C(F)(F)F)CC(Br)=C1
InChIInChI=1S/C8H5BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-2,5H,3H2
InChIKeyJMNYBFGTZNPNHQ-UHFFFAOYSA-N
XLogP4.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.02
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene (CID 23123823) is 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC(C(F)(F)F)CC(Br)=C1.
What is the InChIKey of 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is JMNYBFGTZNPNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-2,5H,3H2.
What are the key properties of 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene?
1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 295.02 g/mol, XLogP of 4.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,5-bis(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 23123823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).