2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

C9H15F3N2O3 — CID 79258224

IUPAC2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-2-3-4-13-8(17)14(5-7(15)16)6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyQYZDFVMEIUIWOZ-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.45
Rot. Bonds6

About 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid

2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79258224) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79258224
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCCCNC(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C9H15F3N2O3/c1-2-3-4-13-8(17)14(5-7(15)16)6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyQYZDFVMEIUIWOZ-UHFFFAOYSA-N
XLogP1.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid (CID 79258224) is 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is CCCCNC(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is QYZDFVMEIUIWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-2-3-4-13-8(17)14(5-7(15)16)6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid?
2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 256.22 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79258224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).