4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

C10H17F3N2O3 — CID 55010141

IUPAC4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-2-6-15(7-10(11,12)13)9(18)14-5-3-4-8(16)17/h2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyPHTXFSYSWCOAPX-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.84
Rot. Bonds7

About 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid

4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55010141) has the molecular formula C10H17F3N2O3 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55010141
Molecular FormulaC10H17F3N2O3
Molecular Weight270.25 g/mol
Exact Mass270.12
IUPAC Name4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCCN(CC(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C10H17F3N2O3/c1-2-6-15(7-10(11,12)13)9(18)14-5-3-4-8(16)17/h2-7H2,1H3,(H,14,18)(H,16,17)
InChIKeyPHTXFSYSWCOAPX-UHFFFAOYSA-N
XLogP1.84
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.84
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 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55010141) is 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CCCN(CC(F)(F)F)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is PHTXFSYSWCOAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O3/c1-2-6-15(7-10(11,12)13)9(18)14-5-3-4-8(16)17/h2-7H2,1H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid has a molecular weight of 270.25 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55010141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).