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

C10H11BrF3NO — CID 143712513

IUPAC2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane
SMILESCC.Nc1c(Br)cc(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H5BrF3NO.C2H6/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13;1-2/h1-3H,13H2;1-2H3
InChIKeyYKUJBDBPCXLVCZ-UHFFFAOYSA-N
MW298.10 g/mol
LogP3.89
Rot. Bonds1

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

2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane (PubChem CID 143712513) has the molecular formula C10H11BrF3NO and a molecular weight of 298.10 g/mol. Its IUPAC name is 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane.

Molecular Properties

Compound Name2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane
PubChem CID143712513
Molecular FormulaC10H11BrF3NO
Molecular Weight298.10 g/mol
Exact Mass297.00
IUPAC Name2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane
SMILESCC.Nc1c(Br)cc(C(F)(F)F)cc1C=O
InChIInChI=1S/C8H5BrF3NO.C2H6/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13;1-2/h1-3H,13H2;1-2H3
InChIKeyYKUJBDBPCXLVCZ-UHFFFAOYSA-N
XLogP3.89
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.10
LogP ≤ 53.89
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;ethane?
The IUPAC name of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane (CID 143712513) is 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane.
What is the SMILES notation for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane?
The canonical SMILES for 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane is CC.Nc1c(Br)cc(C(F)(F)F)cc1C=O.
What is the InChIKey of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane?
The InChIKey is YKUJBDBPCXLVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO.C2H6/c9-6-2-5(8(10,11)12)1-4(3-14)7(6)13;1-2/h1-3H,13H2;1-2H3.
What are the key properties of 2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane?
2-amino-3-bromo-5-(trifluoromethyl)benzaldehyde;ethane has a molecular weight of 298.10 g/mol, XLogP of 3.89, 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;ethane is sourced from PubChem (CID 143712513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).