2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde

C9H6BrF3O — CID 86682264

IUPAC2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde
SMILESCc1cc(C(F)(F)F)cc(C=O)c1Br
InChIInChI=1S/C9H6BrF3O/c1-5-2-7(9(11,12)13)3-6(4-14)8(5)10/h2-4H,1H3
InChIKeyPBIWXSMZCIQESE-UHFFFAOYSA-N
MW267.04 g/mol
LogP3.59
Rot. Bonds1

About 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde

2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde (PubChem CID 86682264) has the molecular formula C9H6BrF3O and a molecular weight of 267.04 g/mol. Its IUPAC name is 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde
PubChem CID86682264
Molecular FormulaC9H6BrF3O
Molecular Weight267.04 g/mol
Exact Mass265.96
IUPAC Name2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde
SMILESCc1cc(C(F)(F)F)cc(C=O)c1Br
InChIInChI=1S/C9H6BrF3O/c1-5-2-7(9(11,12)13)3-6(4-14)8(5)10/h2-4H,1H3
InChIKeyPBIWXSMZCIQESE-UHFFFAOYSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 53.59
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 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde (CID 86682264) is 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde is Cc1cc(C(F)(F)F)cc(C=O)c1Br.
What is the InChIKey of 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde?
The InChIKey is PBIWXSMZCIQESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O/c1-5-2-7(9(11,12)13)3-6(4-14)8(5)10/h2-4H,1H3.
What are the key properties of 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde?
2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde has a molecular weight of 267.04 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methyl-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 86682264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).