2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid

C9H16F3N3O3 — CID 103262391

IUPAC2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)C(=O)NCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3/c1-15(2)8(18)14-4-3-13-5-6(7(16)17)9(10,11)12/h6,13H,3-5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyAOIUVPUWOLLPFS-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.11
Rot. Bonds6

About 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid

2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103262391) has the molecular formula C9H16F3N3O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103262391
Molecular FormulaC9H16F3N3O3
Molecular Weight271.24 g/mol
Exact Mass271.11
IUPAC Name2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid
SMILESCN(C)C(=O)NCCNCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H16F3N3O3/c1-15(2)8(18)14-4-3-13-5-6(7(16)17)9(10,11)12/h6,13H,3-5H2,1-2H3,(H,14,18)(H,16,17)
InChIKeyAOIUVPUWOLLPFS-UHFFFAOYSA-N
XLogP0.11
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid (CID 103262391) is 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid is CN(C)C(=O)NCCNCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is AOIUVPUWOLLPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3/c1-15(2)8(18)14-4-3-13-5-6(7(16)17)9(10,11)12/h6,13H,3-5H2,1-2H3,(H,14,18)(H,16,17).
What are the key properties of 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid?
2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 271.24 g/mol, XLogP of 0.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylcarbamoylamino)ethylamino]methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103262391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).