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

C10H18F3N3O3 — CID 79265962

IUPAC2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCNCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H18F3N3O3/c1-2-14-4-3-5-15-9(19)16(6-8(17)18)7-10(11,12)13/h14H,2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyBIGMVTGKRSPVPJ-UHFFFAOYSA-N
MW285.27 g/mol
LogP0.64
Rot. Bonds8

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

2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265962) has the molecular formula C10H18F3N3O3 and a molecular weight of 285.27 g/mol. Its IUPAC name is 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265962
Molecular FormulaC10H18F3N3O3
Molecular Weight285.27 g/mol
Exact Mass285.13
IUPAC Name2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCNCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C10H18F3N3O3/c1-2-14-4-3-5-15-9(19)16(6-8(17)18)7-10(11,12)13/h14H,2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyBIGMVTGKRSPVPJ-UHFFFAOYSA-N
XLogP0.64
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 50.64
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-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265962) is 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CCNCCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is BIGMVTGKRSPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O3/c1-2-14-4-3-5-15-9(19)16(6-8(17)18)7-10(11,12)13/h14H,2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 285.27 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)propylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).