3-bromo-5-tert-butyl-2-fluorobenzaldehyde

C11H12BrFO — CID 54758734

IUPAC3-bromo-5-tert-butyl-2-fluorobenzaldehyde
SMILESCC(C)(C)c1cc(Br)c(F)c(C=O)c1
InChIInChI=1S/C11H12BrFO/c1-11(2,3)8-4-7(6-14)10(13)9(12)5-8/h4-6H,1-3H3
InChIKeyFHFXKRYZYONFSV-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.70
Rot. Bonds1

About 3-bromo-5-tert-butyl-2-fluorobenzaldehyde

3-bromo-5-tert-butyl-2-fluorobenzaldehyde (PubChem CID 54758734) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 3-bromo-5-tert-butyl-2-fluorobenzaldehyde.

Molecular Properties

Compound Name3-bromo-5-tert-butyl-2-fluorobenzaldehyde
PubChem CID54758734
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name3-bromo-5-tert-butyl-2-fluorobenzaldehyde
SMILESCC(C)(C)c1cc(Br)c(F)c(C=O)c1
InChIInChI=1S/C11H12BrFO/c1-11(2,3)8-4-7(6-14)10(13)9(12)5-8/h4-6H,1-3H3
InChIKeyFHFXKRYZYONFSV-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-tert-butyl-2-fluorobenzaldehyde?
The IUPAC name of 3-bromo-5-tert-butyl-2-fluorobenzaldehyde (CID 54758734) is 3-bromo-5-tert-butyl-2-fluorobenzaldehyde.
What is the SMILES notation for 3-bromo-5-tert-butyl-2-fluorobenzaldehyde?
The canonical SMILES for 3-bromo-5-tert-butyl-2-fluorobenzaldehyde is CC(C)(C)c1cc(Br)c(F)c(C=O)c1.
What is the InChIKey of 3-bromo-5-tert-butyl-2-fluorobenzaldehyde?
The InChIKey is FHFXKRYZYONFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-11(2,3)8-4-7(6-14)10(13)9(12)5-8/h4-6H,1-3H3.
What are the key properties of 3-bromo-5-tert-butyl-2-fluorobenzaldehyde?
3-bromo-5-tert-butyl-2-fluorobenzaldehyde has a molecular weight of 259.12 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-tert-butyl-2-fluorobenzaldehyde is sourced from PubChem (CID 54758734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).