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

C9H15F3N2O3 — CID 55009606

IUPAC4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-2-14(6-9(10,11)12)8(17)13-5-3-4-7(15)16/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyGRLXFXNFJPRTCJ-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.45
Rot. Bonds6

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

4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (PubChem CID 55009606) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
PubChem CID55009606
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
SMILESCCN(CC(F)(F)F)C(=O)NCCCC(=O)O
InChIInChI=1S/C9H15F3N2O3/c1-2-14(6-9(10,11)12)8(17)13-5-3-4-7(15)16/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyGRLXFXNFJPRTCJ-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 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid (CID 55009606) is 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is CCN(CC(F)(F)F)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
The InChIKey is GRLXFXNFJPRTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c1-2-14(6-9(10,11)12)8(17)13-5-3-4-7(15)16/h2-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid?
4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic 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 4-[[ethyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 55009606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).