2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid

C11H18F2N2O4 — CID 103205837

IUPAC2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C11H18F2N2O4/c12-9(13)8-19-6-1-10(16)15-4-2-14(3-5-15)7-11(17)18/h9H,1-8H2,(H,17,18)
InChIKeyIFCPLXSCOGORKP-UHFFFAOYSA-N
MW280.27 g/mol
LogP-0.11
Rot. Bonds7

About 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid

2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid (PubChem CID 103205837) has the molecular formula C11H18F2N2O4 and a molecular weight of 280.27 g/mol. Its IUPAC name is 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
PubChem CID103205837
Molecular FormulaC11H18F2N2O4
Molecular Weight280.27 g/mol
Exact Mass280.12
IUPAC Name2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
SMILESO=C(O)CN1CCN(C(=O)CCOCC(F)F)CC1
InChIInChI=1S/C11H18F2N2O4/c12-9(13)8-19-6-1-10(16)15-4-2-14(3-5-15)7-11(17)18/h9H,1-8H2,(H,17,18)
InChIKeyIFCPLXSCOGORKP-UHFFFAOYSA-N
XLogP-0.11
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.27
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-Difluoro-3-methoxypropanoyl)piperazine-1-carboxylic acid
CID 142714991
2-[Methyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 43356205
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-(2,2,2-trifluoroethoxy)propan-1-one
CID 43417409
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]acetic acid
CID 43521264
3-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 43522015
2-[Ethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54901511
2-[Butan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 54925780
2-[Propan-2-yl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 60831042
2-[Propyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 61013011
2-[4-[3-(2,2,2-Trifluoroethoxy)propyl]piperazin-1-yl]acetic acid
CID 61490990
2-[2-Methoxyethyl-[3-(2,2,2-trifluoroethoxy)propanoyl]amino]acetic acid
CID 61537371
2-[4-[3-(2,2,2-Trifluoroethoxy)propanoyl]piperazin-1-yl]propanoic acid
CID 62316531

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid (CID 103205837) is 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid is O=C(O)CN1CCN(C(=O)CCOCC(F)F)CC1.
What is the InChIKey of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid?
The InChIKey is IFCPLXSCOGORKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O4/c12-9(13)8-19-6-1-10(16)15-4-2-14(3-5-15)7-11(17)18/h9H,1-8H2,(H,17,18).
What are the key properties of 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid?
2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid has a molecular weight of 280.27 g/mol, XLogP of -0.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2,2-difluoroethoxy)propanoyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 103205837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).