5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde

C8H5BrF3NO2 — CID 131287437

IUPAC5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde
SMILESNc1cc(Br)c(OC(F)(F)F)c(C=O)c1
InChIInChI=1S/C8H5BrF3NO2/c9-6-2-5(13)1-4(3-14)7(6)15-8(10,11)12/h1-3H,13H2
InChIKeyKWZPEGYSNBBJRN-UHFFFAOYSA-N
MW284.03 g/mol
LogP2.74
Rot. Bonds2

About 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde

5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde (PubChem CID 131287437) has the molecular formula C8H5BrF3NO2 and a molecular weight of 284.03 g/mol. Its IUPAC name is 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde
PubChem CID131287437
Molecular FormulaC8H5BrF3NO2
Molecular Weight284.03 g/mol
Exact Mass282.95
IUPAC Name5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde
SMILESNc1cc(Br)c(OC(F)(F)F)c(C=O)c1
InChIInChI=1S/C8H5BrF3NO2/c9-6-2-5(13)1-4(3-14)7(6)15-8(10,11)12/h1-3H,13H2
InChIKeyKWZPEGYSNBBJRN-UHFFFAOYSA-N
XLogP2.74
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.03
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-bromo-3-(trifluoromethoxy)benzaldehyde
CID 131287439
3-amino-6-bromo-2-(trifluoromethoxy)benzaldehyde
CID 131287442
3,4-dibromo-5-(trifluoromethoxy)aniline
CID 121228147
3-bromo-4-(difluoromethoxy)-5-(trifluoromethoxy)aniline
CID 134625429
3-fluoro-5-methyl-4-(trifluoromethoxy)aniline
CID 130883665
1,3-dibromo-5-fluoro-2-(trifluoromethoxy)benzene
CID 118813366
4-bromo-3-(trifluoromethoxy)thiophene-2-carbaldehyde
CID 151738399
4-bromo-6-(difluoromethyl)-3-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 118817416
2-acetyl-4-bromo-3-(trifluoromethoxy)benzaldehyde
CID 171000313
3-amino-5-bromo-4-(trifluoromethoxy)benzamide
CID 131327228
5-amino-2-bromobenzaldehyde
CID 82397542
2-fluoro-3-(trifluoromethoxy)terephthalaldehyde
CID 171010447

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde (CID 131287437) is 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde is Nc1cc(Br)c(OC(F)(F)F)c(C=O)c1.
What is the InChIKey of 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde?
The InChIKey is KWZPEGYSNBBJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2/c9-6-2-5(13)1-4(3-14)7(6)15-8(10,11)12/h1-3H,13H2.
What are the key properties of 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde?
5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde has a molecular weight of 284.03 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-2-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 131287437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).