4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid

C13H15F2NO3 — CID 82349465

IUPAC4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-2-5-16-11(7-12(17)18)13(19)8-3-4-9(14)10(15)6-8/h2-4,6,11,13,16,19H,1,5,7H2,(H,17,18)
InChIKeyGANFUAOQTKQTTK-UHFFFAOYSA-N
MW271.26 g/mol
LogP1.62
Rot. Bonds7

About 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid

4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid (PubChem CID 82349465) has the molecular formula C13H15F2NO3 and a molecular weight of 271.26 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
PubChem CID82349465
Molecular FormulaC13H15F2NO3
Molecular Weight271.26 g/mol
Exact Mass271.10
IUPAC Name4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
SMILESC=CCNC(CC(=O)O)C(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO3/c1-2-5-16-11(7-12(17)18)13(19)8-3-4-9(14)10(15)6-8/h2-4,6,11,13,16,19H,1,5,7H2,(H,17,18)
InChIKeyGANFUAOQTKQTTK-UHFFFAOYSA-N
XLogP1.62
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluoro-3-methylphenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid
CID 82348964
4-hydroxy-4-(2-oxo-3H-1,3-benzoxazol-6-yl)-3-(prop-2-enylamino)butanoic acid
CID 82348540
4-hydroxy-3-(prop-2-enylamino)-4-(2,3,5,6-tetramethylphenyl)butanoic acid
CID 82349217
4-hydroxy-4-(4-methoxy-2-methylphenyl)-3-(prop-2-enylamino)butanoic acid
CID 82349829
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
methyl 5-(3,4-dimethylphenyl)-5-hydroxy-4-(prop-2-enylamino)pentanoate
CID 82347684
4-(4-fluorophenyl)-4-hydroxy-3-(propylamino)butanoic acid
CID 82347951
2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452
2-(carboxymethylamino)-2-(3,4-difluorophenyl)acetic acid
CID 84746691
4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutanoic acid
CID 171877281
3-cyclobutyl-3-(3,4-difluorophenyl)propanoic acid
CID 82292705
3-(butylamino)-4-(3,4-dimethylphenyl)-4-hydroxybutanoic acid
CID 82347592

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
The IUPAC name of 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid (CID 82349465) is 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid.
What is the SMILES notation for 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
The canonical SMILES for 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid is C=CCNC(CC(=O)O)C(O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
The InChIKey is GANFUAOQTKQTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3/c1-2-5-16-11(7-12(17)18)13(19)8-3-4-9(14)10(15)6-8/h2-4,6,11,13,16,19H,1,5,7H2,(H,17,18).
What are the key properties of 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid?
4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid has a molecular weight of 271.26 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)-4-hydroxy-3-(prop-2-enylamino)butanoic acid is sourced from PubChem (CID 82349465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).