2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid

C7H11F2NO3 — CID 106178218

IUPAC2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(F)(F)CO)C(=O)O
InChIInChI=1S/C7H11F2NO3/c1-5(6(12)13)2-10-3-7(8,9)4-11/h10-11H,1-4H2,(H,12,13)
InChIKeyDXLOKEFGMGJCFW-UHFFFAOYSA-N
MW195.16 g/mol
LogP-0.16
Rot. Bonds6

About 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid

2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid (PubChem CID 106178218) has the molecular formula C7H11F2NO3 and a molecular weight of 195.16 g/mol. Its IUPAC name is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid
PubChem CID106178218
Molecular FormulaC7H11F2NO3
Molecular Weight195.16 g/mol
Exact Mass195.07
IUPAC Name2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNCC(F)(F)CO)C(=O)O
InChIInChI=1S/C7H11F2NO3/c1-5(6(12)13)2-10-3-7(8,9)4-11/h10-11H,1-4H2,(H,12,13)
InChIKeyDXLOKEFGMGJCFW-UHFFFAOYSA-N
XLogP-0.16
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.16
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic 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 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid (CID 106178218) is 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid is C=C(CNCC(F)(F)CO)C(=O)O.
What is the InChIKey of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid?
The InChIKey is DXLOKEFGMGJCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO3/c1-5(6(12)13)2-10-3-7(8,9)4-11/h10-11H,1-4H2,(H,12,13).
What are the key properties of 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid?
2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid has a molecular weight of 195.16 g/mol, XLogP of -0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-difluoro-3-hydroxypropyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 106178218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).