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

C8H5BrF3NO — CID 59199282

IUPAC2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde
SMILESNc1c(Br)cc(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H5BrF3NO/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13/h1-3H,13H2
InChIKeyBVCLKXTZTMTPHE-UHFFFAOYSA-N
MW268.03 g/mol
LogP2.86
Rot. Bonds1

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

2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde (PubChem CID 59199282) has the molecular formula C8H5BrF3NO and a molecular weight of 268.03 g/mol. Its IUPAC name is 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde
PubChem CID59199282
Molecular FormulaC8H5BrF3NO
Molecular Weight268.03 g/mol
Exact Mass266.95
IUPAC Name2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde
SMILESNc1c(Br)cc(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H5BrF3NO/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13/h1-3H,13H2
InChIKeyBVCLKXTZTMTPHE-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-3-bromo-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde (CID 59199282) is 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde is Nc1c(Br)cc(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde?
The InChIKey is BVCLKXTZTMTPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13/h1-3H,13H2.
What are the key properties of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde?
2-amino-3-bromo-5-(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-3-bromo-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 59199282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).