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

C11H20F2N2O4 — CID 107481736

IUPAC3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H20F2N2O4/c1-2-3-8(6-10(17)18)14-11(19)15(4-5-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyXKZUOQJSSQJVCJ-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.90
Rot. Bonds9

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

3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid (PubChem CID 107481736) has the molecular formula C11H20F2N2O4 and a molecular weight of 282.29 g/mol. Its IUPAC name is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid.

Molecular Properties

Compound Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
PubChem CID107481736
Molecular FormulaC11H20F2N2O4
Molecular Weight282.29 g/mol
Exact Mass282.14
IUPAC Name3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid
SMILESCCCC(CC(=O)O)NC(=O)N(CCO)CC(F)F
InChIInChI=1S/C11H20F2N2O4/c1-2-3-8(6-10(17)18)14-11(19)15(4-5-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18)
InChIKeyXKZUOQJSSQJVCJ-UHFFFAOYSA-N
XLogP0.90
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
The IUPAC name of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid (CID 107481736) is 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid.
What is the SMILES notation for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
The canonical SMILES for 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid is CCCC(CC(=O)O)NC(=O)N(CCO)CC(F)F.
What is the InChIKey of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
The InChIKey is XKZUOQJSSQJVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F2N2O4/c1-2-3-8(6-10(17)18)14-11(19)15(4-5-16)7-9(12)13/h8-9,16H,2-7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid?
3-[[2,2-difluoroethyl(2-hydroxyethyl)carbamoyl]amino]hexanoic acid has a molecular weight of 282.29 g/mol, XLogP of 0.90, 9 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]hexanoic acid is sourced from PubChem (CID 107481736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).