2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde

C8H5BrF3NO — CID 54756639

IUPAC2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde
SMILESNc1cc(C(F)(F)F)cc(Br)c1C=O
InChIInChI=1S/C8H5BrF3NO/c9-6-1-4(8(10,11)12)2-7(13)5(6)3-14/h1-3H,13H2
InChIKeyCMBXBBHQGNQEFO-UHFFFAOYSA-N
MW268.03 g/mol
LogP2.86
Rot. Bonds1

About 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde

2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde (PubChem CID 54756639) has the molecular formula C8H5BrF3NO and a molecular weight of 268.03 g/mol. Its IUPAC name is 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde
PubChem CID54756639
Molecular FormulaC8H5BrF3NO
Molecular Weight268.03 g/mol
Exact Mass266.95
IUPAC Name2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde
SMILESNc1cc(C(F)(F)F)cc(Br)c1C=O
InChIInChI=1S/C8H5BrF3NO/c9-6-1-4(8(10,11)12)2-7(13)5(6)3-14/h1-3H,13H2
InChIKeyCMBXBBHQGNQEFO-UHFFFAOYSA-N
XLogP2.86
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.03
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde (CID 54756639) is 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde is Nc1cc(C(F)(F)F)cc(Br)c1C=O.
What is the InChIKey of 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde?
The InChIKey is CMBXBBHQGNQEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO/c9-6-1-4(8(10,11)12)2-7(13)5(6)3-14/h1-3H,13H2.
What are the key properties of 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde?
2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde has a molecular weight of 268.03 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 54756639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).