4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid

C9H15F2NO3 — CID 106178193

IUPAC4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCC(F)(F)CO)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-2-7(8(14)15)3-4-12-5-9(10,11)6-13/h3,12-13H,2,4-6H2,1H3,(H,14,15)
InChIKeyOJNSBBFVSBFIMQ-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.62
Rot. Bonds7

About 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid

4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid (PubChem CID 106178193) has the molecular formula C9H15F2NO3 and a molecular weight of 223.22 g/mol. Its IUPAC name is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid
PubChem CID106178193
Molecular FormulaC9H15F2NO3
Molecular Weight223.22 g/mol
Exact Mass223.10
IUPAC Name4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid
SMILESCCC(=CCNCC(F)(F)CO)C(=O)O
InChIInChI=1S/C9H15F2NO3/c1-2-7(8(14)15)3-4-12-5-9(10,11)6-13/h3,12-13H,2,4-6H2,1H3,(H,14,15)
InChIKeyOJNSBBFVSBFIMQ-UHFFFAOYSA-N
XLogP0.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid?
The IUPAC name of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid (CID 106178193) is 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid is CCC(=CCNCC(F)(F)CO)C(=O)O.
What is the InChIKey of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid?
The InChIKey is OJNSBBFVSBFIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3/c1-2-7(8(14)15)3-4-12-5-9(10,11)6-13/h3,12-13H,2,4-6H2,1H3,(H,14,15).
What are the key properties of 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid?
4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid has a molecular weight of 223.22 g/mol, XLogP of 0.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-3-hydroxypropyl)amino]-2-ethylbut-2-enoic acid is sourced from PubChem (CID 106178193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).