4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde

C9H7BrF2O — CID 131536340

IUPAC4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(C(F)F)c1Br
InChIInChI=1S/C9H7BrF2O/c1-5-2-6(4-13)3-7(8(5)10)9(11)12/h2-4,9H,1H3
InChIKeyVJOFFFKXGZKWMU-UHFFFAOYSA-N
MW249.05 g/mol
LogP3.51
Rot. Bonds2

About 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde

4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde (PubChem CID 131536340) has the molecular formula C9H7BrF2O and a molecular weight of 249.05 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde.

Molecular Properties

Compound Name4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde
PubChem CID131536340
Molecular FormulaC9H7BrF2O
Molecular Weight249.05 g/mol
Exact Mass247.96
IUPAC Name4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde
SMILESCc1cc(C=O)cc(C(F)F)c1Br
InChIInChI=1S/C9H7BrF2O/c1-5-2-6(4-13)3-7(8(5)10)9(11)12/h2-4,9H,1H3
InChIKeyVJOFFFKXGZKWMU-UHFFFAOYSA-N
XLogP3.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.05
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromobenzaldehyde
CID 70741
2-Bromobenzaldehyde
CID 81129
1-(2-Bromophenyl)-2,2,2-trifluoroethanone
CID 358616
1-(2-Bromo-5-methylphenyl)ethanone
CID 347125
4-Bromo-2-fluorobenzaldehyde
CID 143517
4'-Bromo-2,2,2-trifluoroacetophenone
CID 603866
2,4-Dibromobenzaldehyde
CID 621611
3-Bromo-4-methylbenzaldehyde
CID 816765
4-Bromo-2,6-difluorobenzaldehyde
CID 2773290
2-Bromo-4-fluorobenzaldehyde
CID 2773319
2-Bromo-5-fluorobenzaldehyde
CID 2773321
2-Bromo-4-methylbenzaldehyde
CID 4645292

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde?
The IUPAC name of 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde (CID 131536340) is 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde.
What is the SMILES notation for 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde?
The canonical SMILES for 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde is Cc1cc(C=O)cc(C(F)F)c1Br.
What is the InChIKey of 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde?
The InChIKey is VJOFFFKXGZKWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O/c1-5-2-6(4-13)3-7(8(5)10)9(11)12/h2-4,9H,1H3.
What are the key properties of 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde?
4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde has a molecular weight of 249.05 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(difluoromethyl)-5-methylbenzaldehyde is sourced from PubChem (CID 131536340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).