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

C7H6BrF3 — CID 143310138

IUPAC1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC=C(Br)CC1
InChIInChI=1S/C7H6BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1,3H,2,4H2
InChIKeyZJJMQRWKUVCNNS-UHFFFAOYSA-N
MW227.02 g/mol
LogP3.55
Rot. Bonds

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

1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene (PubChem CID 143310138) has the molecular formula C7H6BrF3 and a molecular weight of 227.02 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene
PubChem CID143310138
Molecular FormulaC7H6BrF3
Molecular Weight227.02 g/mol
Exact Mass225.96
IUPAC Name1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene
SMILESFC(F)(F)C1=CC=C(Br)CC1
InChIInChI=1S/C7H6BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1,3H,2,4H2
InChIKeyZJJMQRWKUVCNNS-UHFFFAOYSA-N
XLogP3.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.02
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene (CID 143310138) is 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene is FC(F)(F)C1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene?
The InChIKey is ZJJMQRWKUVCNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF3/c8-6-3-1-5(2-4-6)7(9,10)11/h1,3H,2,4H2.
What are the key properties of 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene?
1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene has a molecular weight of 227.02 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(trifluoromethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143310138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).