4-bromo-2-fluoro-3-methylbenzaldehyde

C8H6BrFO — CID 99769903

IUPAC4-bromo-2-fluoro-3-methylbenzaldehyde
SMILESCc1c(Br)ccc(C=O)c1F
InChIInChI=1S/C8H6BrFO/c1-5-7(9)3-2-6(4-11)8(5)10/h2-4H,1H3
InChIKeyMZMATWTWGBSSRX-UHFFFAOYSA-N
MW217.04 g/mol
LogP2.71
Rot. Bonds1

About 4-bromo-2-fluoro-3-methylbenzaldehyde

4-bromo-2-fluoro-3-methylbenzaldehyde (PubChem CID 99769903) has the molecular formula C8H6BrFO and a molecular weight of 217.04 g/mol. Its IUPAC name is 4-bromo-2-fluoro-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-2-fluoro-3-methylbenzaldehyde
PubChem CID99769903
Molecular FormulaC8H6BrFO
Molecular Weight217.04 g/mol
Exact Mass215.96
IUPAC Name4-bromo-2-fluoro-3-methylbenzaldehyde
SMILESCc1c(Br)ccc(C=O)c1F
InChIInChI=1S/C8H6BrFO/c1-5-7(9)3-2-6(4-11)8(5)10/h2-4H,1H3
InChIKeyMZMATWTWGBSSRX-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.04
LogP ≤ 52.71
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 4-bromo-2-fluoro-3-methylbenzaldehyde?
The IUPAC name of 4-bromo-2-fluoro-3-methylbenzaldehyde (CID 99769903) is 4-bromo-2-fluoro-3-methylbenzaldehyde.
What is the SMILES notation for 4-bromo-2-fluoro-3-methylbenzaldehyde?
The canonical SMILES for 4-bromo-2-fluoro-3-methylbenzaldehyde is Cc1c(Br)ccc(C=O)c1F.
What is the InChIKey of 4-bromo-2-fluoro-3-methylbenzaldehyde?
The InChIKey is MZMATWTWGBSSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO/c1-5-7(9)3-2-6(4-11)8(5)10/h2-4H,1H3.
What are the key properties of 4-bromo-2-fluoro-3-methylbenzaldehyde?
4-bromo-2-fluoro-3-methylbenzaldehyde has a molecular weight of 217.04 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-3-methylbenzaldehyde is sourced from PubChem (CID 99769903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).