2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid

C7H12F3NO3 — CID 171929074

IUPAC2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid
SMILESCC(C=O)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c1-5(4-7)6(2)3;3-2(4,5)1(6)7/h4-5H,1-3H3;(H,6,7)
InChIKeyLVAKNKVLWYLDMK-UHFFFAOYSA-N
MW215.17 g/mol
LogP0.77
Rot. Bonds2

About 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid

2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid (PubChem CID 171929074) has the molecular formula C7H12F3NO3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid
PubChem CID171929074
Molecular FormulaC7H12F3NO3
Molecular Weight215.17 g/mol
Exact Mass215.08
IUPAC Name2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid
SMILESCC(C=O)N(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C5H11NO.C2HF3O2/c1-5(4-7)6(2)3;3-2(4,5)1(6)7/h4-5H,1-3H3;(H,6,7)
InChIKeyLVAKNKVLWYLDMK-UHFFFAOYSA-N
XLogP0.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid (CID 171929074) is 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid is CC(C=O)N(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid?
The InChIKey is LVAKNKVLWYLDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO.C2HF3O2/c1-5(4-7)6(2)3;3-2(4,5)1(6)7/h4-5H,1-3H3;(H,6,7).
What are the key properties of 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid?
2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid has a molecular weight of 215.17 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)propanal;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171929074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).