2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C9H16F3N3O3 — CID 79265812

IUPAC2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3N3O3/c1-13-3-2-4-14-8(18)15(5-7(16)17)6-9(10,11)12/h13H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyJBCVEVMZODHZME-UHFFFAOYSA-N
MW271.24 g/mol
LogP0.25
Rot. Bonds7

About 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265812) has the molecular formula C9H16F3N3O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265812
Molecular FormulaC9H16F3N3O3
Molecular Weight271.24 g/mol
Exact Mass271.11
IUPAC Name2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCNCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H16F3N3O3/c1-13-3-2-4-14-8(18)15(5-7(16)17)6-9(10,11)12/h13H,2-6H2,1H3,(H,14,18)(H,16,17)
InChIKeyJBCVEVMZODHZME-UHFFFAOYSA-N
XLogP0.25
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 50.25
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-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265812) is 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CNCCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is JBCVEVMZODHZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O3/c1-13-3-2-4-14-8(18)15(5-7(16)17)6-9(10,11)12/h13H,2-6H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 271.24 g/mol, XLogP of 0.25, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).