4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene

C10H14BrF — CID 59369637

IUPAC4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=C(Br)C(F)C1
InChIInChI=1S/C10H14BrF/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-5,9H,6H2,1-3H3
InChIKeyZXBJKMGLPIYIPO-UHFFFAOYSA-N
MW233.12 g/mol
LogP3.98
Rot. Bonds

About 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene

4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene (PubChem CID 59369637) has the molecular formula C10H14BrF and a molecular weight of 233.12 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene
PubChem CID59369637
Molecular FormulaC10H14BrF
Molecular Weight233.12 g/mol
Exact Mass232.03
IUPAC Name4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene
SMILESCC(C)(C)C1=CC=C(Br)C(F)C1
InChIInChI=1S/C10H14BrF/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-5,9H,6H2,1-3H3
InChIKeyZXBJKMGLPIYIPO-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

5-Bromo-2,2,4-trimethylbenzene
CID 70120358
1-(Bromomethyl)-5-fluoro-5-methylcyclohexa-1,3-diene
CID 66670671
1-Tert-butyl-4-fluorocyclohexa-1,3-diene
CID 89176934
1-Tert-butyl-2,4-difluorocyclohexa-1,3-diene
CID 89384868
1-Tert-butyl-2-fluorocyclohexa-1,3-diene
CID 117795537
4-Bromo-6-fluoro-1,5-dimethylcyclohepta-1,3-diene
CID 123868859
1-Bromo-2-fluoro-6,6-dimethylcyclohexa-1,3-diene
CID 132196983
2-Bromo-1-fluoro-6,6-dimethylcyclohexa-1,3-diene
CID 134404640
3-Bromo-1-fluoro-5,5-dimethylcyclohexa-1,3-diene
CID 134426487
1-Bromo-4-ethyl-5-fluorocyclohexa-1,3-diene
CID 141928320
6-Bromo-3-fluoro-1,6-dimethylcyclohexa-1,3-diene
CID 143517013
4-bromo-2-fluoro-1-[(E)-5-methylhept-2-en-2-yl]cyclohexa-1,3-diene
CID 144405213

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene?
The IUPAC name of 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene (CID 59369637) is 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene?
The canonical SMILES for 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene is CC(C)(C)C1=CC=C(Br)C(F)C1.
What is the InChIKey of 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene?
The InChIKey is ZXBJKMGLPIYIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrF/c1-10(2,3)7-4-5-8(11)9(12)6-7/h4-5,9H,6H2,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene?
4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene has a molecular weight of 233.12 g/mol, XLogP of 3.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-5-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 59369637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).