4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

C11H14BrFO2 — CID 152514101

IUPAC4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1(F)C=C(Br)C=CC1C(=O)O
InChIInChI=1S/C11H14BrFO2/c1-10(2,3)11(13)6-7(12)4-5-8(11)9(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyYGDAXNKMOGUWDH-UHFFFAOYSA-N
MW277.13 g/mol
LogP3.29
Rot. Bonds1

About 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid

4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 152514101) has the molecular formula C11H14BrFO2 and a molecular weight of 277.13 g/mol. Its IUPAC name is 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
PubChem CID152514101
Molecular FormulaC11H14BrFO2
Molecular Weight277.13 g/mol
Exact Mass276.02
IUPAC Name4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid
SMILESCC(C)(C)C1(F)C=C(Br)C=CC1C(=O)O
InChIInChI=1S/C11H14BrFO2/c1-10(2,3)11(13)6-7(12)4-5-8(11)9(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyYGDAXNKMOGUWDH-UHFFFAOYSA-N
XLogP3.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.13
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid 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 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid (CID 152514101) is 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is CC(C)(C)C1(F)C=C(Br)C=CC1C(=O)O.
What is the InChIKey of 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YGDAXNKMOGUWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO2/c1-10(2,3)11(13)6-7(12)4-5-8(11)9(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid?
4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 277.13 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-tert-butyl-6-fluorocyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 152514101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).