N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid

C13H16F3NO6 — CID 44889676

IUPACN-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
SMILESCN(Cc1ccccc1)C(F)(F)F.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H10F3N.C4H6O6/c1-13(9(10,11)12)7-8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6H,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBMXCAYJSLQNOGO-UHFFFAOYSA-N
MW339.27 g/mol
LogP0.52
Rot. Bonds5

About N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid

N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid (PubChem CID 44889676) has the molecular formula C13H16F3NO6 and a molecular weight of 339.27 g/mol. Its IUPAC name is N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound NameN-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
PubChem CID44889676
Molecular FormulaC13H16F3NO6
Molecular Weight339.27 g/mol
Exact Mass339.09
IUPAC NameN-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid
SMILESCN(Cc1ccccc1)C(F)(F)F.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C9H10F3N.C4H6O6/c1-13(9(10,11)12)7-8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6H,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBMXCAYJSLQNOGO-UHFFFAOYSA-N
XLogP0.52
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid?
The IUPAC name of N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid (CID 44889676) is N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid?
The canonical SMILES for N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid is CN(Cc1ccccc1)C(F)(F)F.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid?
The InChIKey is BMXCAYJSLQNOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N.C4H6O6/c1-13(9(10,11)12)7-8-5-3-2-4-6-8;5-1(3(7)8)2(6)4(9)10/h2-6H,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid?
N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid has a molecular weight of 339.27 g/mol, XLogP of 0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,1-trifluoro-N-methylmethanamine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 44889676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).