2-bromo-4-tert-butyl-6-fluorobenzoic acid

C11H12BrFO2 — CID 122603855

IUPAC2-bromo-4-tert-butyl-6-fluorobenzoic acid
SMILESCC(C)(C)c1cc(F)c(C(=O)O)c(Br)c1
InChIInChI=1S/C11H12BrFO2/c1-11(2,3)6-4-7(12)9(10(14)15)8(13)5-6/h4-5H,1-3H3,(H,14,15)
InChIKeyMWUWDMBGMXBBRP-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.58
Rot. Bonds1

About 2-bromo-4-tert-butyl-6-fluorobenzoic acid

2-bromo-4-tert-butyl-6-fluorobenzoic acid (PubChem CID 122603855) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 2-bromo-4-tert-butyl-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-tert-butyl-6-fluorobenzoic acid
PubChem CID122603855
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name2-bromo-4-tert-butyl-6-fluorobenzoic acid
SMILESCC(C)(C)c1cc(F)c(C(=O)O)c(Br)c1
InChIInChI=1S/C11H12BrFO2/c1-11(2,3)6-4-7(12)9(10(14)15)8(13)5-6/h4-5H,1-3H3,(H,14,15)
InChIKeyMWUWDMBGMXBBRP-UHFFFAOYSA-N
XLogP3.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-tert-butyl-6-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-tert-butyl-6-fluorobenzoic acid (CID 122603855) is 2-bromo-4-tert-butyl-6-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-tert-butyl-6-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-tert-butyl-6-fluorobenzoic acid is CC(C)(C)c1cc(F)c(C(=O)O)c(Br)c1.
What is the InChIKey of 2-bromo-4-tert-butyl-6-fluorobenzoic acid?
The InChIKey is MWUWDMBGMXBBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-11(2,3)6-4-7(12)9(10(14)15)8(13)5-6/h4-5H,1-3H3,(H,14,15).
What are the key properties of 2-bromo-4-tert-butyl-6-fluorobenzoic acid?
2-bromo-4-tert-butyl-6-fluorobenzoic acid has a molecular weight of 275.12 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-tert-butyl-6-fluorobenzoic acid is sourced from PubChem (CID 122603855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).