4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid

C9H16F2N2O4 — CID 107481806

IUPAC4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O4/c10-7(11)6-13(4-5-14)9(17)12-3-1-2-8(15)16/h7,14H,1-6H2,(H,12,17)(H,15,16)
InChIKeyQIZDIDKWSYGNNI-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.12
Rot. Bonds8

About 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid

4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid (PubChem CID 107481806) has the molecular formula C9H16F2N2O4 and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
PubChem CID107481806
Molecular FormulaC9H16F2N2O4
Molecular Weight254.23 g/mol
Exact Mass254.11
IUPAC Name4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N(CCO)CC(F)F
InChIInChI=1S/C9H16F2N2O4/c10-7(11)6-13(4-5-14)9(17)12-3-1-2-8(15)16/h7,14H,1-6H2,(H,12,17)(H,15,16)
InChIKeyQIZDIDKWSYGNNI-UHFFFAOYSA-N
XLogP0.12
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
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

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-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The IUPAC name of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid (CID 107481806) is 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid is O=C(O)CCCNC(=O)N(CCO)CC(F)F.
What is the InChIKey of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
The InChIKey is QIZDIDKWSYGNNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F2N2O4/c10-7(11)6-13(4-5-14)9(17)12-3-1-2-8(15)16/h7,14H,1-6H2,(H,12,17)(H,15,16).
What are the key properties of 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid?
4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid has a molecular weight of 254.23 g/mol, XLogP of 0.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 107481806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).