3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid

C9H16F2N2O4 — CID 107481832

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O4/c1-6(4-8(15)16)12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyQNABCLKQCZMMNB-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.12
Rot. Bonds7

About 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid

3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid (PubChem CID 107481832) has the molecular formula C9H16F2N2O4 and a molecular weight of 254.23 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
PubChem CID107481832
Molecular FormulaC9H16F2N2O4
Molecular Weight254.23 g/mol
Exact Mass254.11
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
SMILESCC(CC(=O)O)NC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O4/c1-6(4-8(15)16)12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16)
InChIKeyQNABCLKQCZMMNB-UHFFFAOYSA-N
XLogP0.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid (CID 107481832) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid is CC(CC(=O)O)NC(=O)N(CCO)CC(F)F.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The InChIKey is QNABCLKQCZMMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O4/c1-6(4-8(15)16)12-9(17)13(2-3-14)5-7(10)11/h6-7,14H,2-5H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid has a molecular weight of 254.23 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107481832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).