3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine

C13H17BrF3NO — CID 144724525

IUPAC3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine
SMILESCNC(C)(C)C.O=Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O.C5H13N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5(2,3)6-4/h1-4H;6H,1-4H3
InChIKeyHFTBRRAAWPISPB-UHFFFAOYSA-N
MW340.18 g/mol
LogP4.28
Rot. Bonds1

About 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine

3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine (PubChem CID 144724525) has the molecular formula C13H17BrF3NO and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine.

Molecular Properties

Compound Name3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine
PubChem CID144724525
Molecular FormulaC13H17BrF3NO
Molecular Weight340.18 g/mol
Exact Mass339.04
IUPAC Name3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine
SMILESCNC(C)(C)C.O=Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C8H4BrF3O.C5H13N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5(2,3)6-4/h1-4H;6H,1-4H3
InChIKeyHFTBRRAAWPISPB-UHFFFAOYSA-N
XLogP4.28
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 54.28
H-Bond Donors ≤ 51
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 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine?
The IUPAC name of 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine (CID 144724525) is 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine.
What is the SMILES notation for 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine?
The canonical SMILES for 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine is CNC(C)(C)C.O=Cc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine?
The InChIKey is HFTBRRAAWPISPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF3O.C5H13N/c9-7-2-5(4-13)1-6(3-7)8(10,11)12;1-5(2,3)6-4/h1-4H;6H,1-4H3.
What are the key properties of 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine?
3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine has a molecular weight of 340.18 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(trifluoromethyl)benzaldehyde;N,2-dimethylpropan-2-amine is sourced from PubChem (CID 144724525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).