4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde

C10H9BrF3NO — CID 60890813

IUPAC4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCN(CC(F)(F)F)c1cc(Br)ccc1C=O
InChIInChI=1S/C10H9BrF3NO/c1-15(6-10(12,13)14)9-4-8(11)3-2-7(9)5-16/h2-5H,6H2,1H3
InChIKeyKMVAVQDBAOCPIL-UHFFFAOYSA-N
MW296.09 g/mol
LogP3.26
Rot. Bonds3

About 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde

4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde (PubChem CID 60890813) has the molecular formula C10H9BrF3NO and a molecular weight of 296.09 g/mol. Its IUPAC name is 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde.

Molecular Properties

Compound Name4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde
PubChem CID60890813
Molecular FormulaC10H9BrF3NO
Molecular Weight296.09 g/mol
Exact Mass294.98
IUPAC Name4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde
SMILESCN(CC(F)(F)F)c1cc(Br)ccc1C=O
InChIInChI=1S/C10H9BrF3NO/c1-15(6-10(12,13)14)9-4-8(11)3-2-7(9)5-16/h2-5H,6H2,1H3
InChIKeyKMVAVQDBAOCPIL-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The IUPAC name of 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde (CID 60890813) is 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde.
What is the SMILES notation for 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The canonical SMILES for 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde is CN(CC(F)(F)F)c1cc(Br)ccc1C=O.
What is the InChIKey of 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
The InChIKey is KMVAVQDBAOCPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF3NO/c1-15(6-10(12,13)14)9-4-8(11)3-2-7(9)5-16/h2-5H,6H2,1H3.
What are the key properties of 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde?
4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde has a molecular weight of 296.09 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[methyl(2,2,2-trifluoroethyl)amino]benzaldehyde is sourced from PubChem (CID 60890813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).