4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid

C9H15F2NO3 — CID 107480861

IUPAC4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)CC(F)F
InChIInChI=1S/C9H15F2NO3/c1-7(4-9(14)15)5-12(2-3-13)6-8(10)11/h4,8,13H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyQTPMZXWKCZVUJW-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.58
Rot. Bonds7

About 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid

4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid (PubChem CID 107480861) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
PubChem CID107480861
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN(CCO)CC(F)F
InChIInChI=1S/C9H15F2NO3/c1-7(4-9(14)15)5-12(2-3-13)6-8(10)11/h4,8,13H,2-3,5-6H2,1H3,(H,14,15)
InChIKeyQTPMZXWKCZVUJW-UHFFFAOYSA-N
XLogP0.58
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The IUPAC name of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid (CID 107480861) is 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The canonical SMILES for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN(CCO)CC(F)F.
What is the InChIKey of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
The InChIKey is QTPMZXWKCZVUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-7(4-9(14)15)5-12(2-3-13)6-8(10)11/h4,8,13H,2-3,5-6H2,1H3,(H,14,15).
What are the key properties of 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid?
4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid has a molecular weight of 223.22 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-difluoroethyl(2-hydroxyethyl)amino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 107480861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).