cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate

C11H9F2NO3 — CID 71698569

IUPACcyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate
SMILESN#COC(=O)CCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO3/c12-8-2-1-7(5-9(8)13)10(15)3-4-11(16)17-6-14/h1-2,5,10,15H,3-4H2
InChIKeyYDZBCQKWFAYWLD-UHFFFAOYSA-N
MW241.19 g/mol
LogP1.80
Rot. Bonds4

About cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate

cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate (PubChem CID 71698569) has the molecular formula C11H9F2NO3 and a molecular weight of 241.19 g/mol. Its IUPAC name is cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namecyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate
PubChem CID71698569
Molecular FormulaC11H9F2NO3
Molecular Weight241.19 g/mol
Exact Mass241.06
IUPAC Namecyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate
SMILESN#COC(=O)CCC(O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H9F2NO3/c12-8-2-1-7(5-9(8)13)10(15)3-4-11(16)17-6-14/h1-2,5,10,15H,3-4H2
InChIKeyYDZBCQKWFAYWLD-UHFFFAOYSA-N
XLogP1.80
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.19
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate?
The IUPAC name of cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate (CID 71698569) is cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate.
What is the SMILES notation for cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate?
The canonical SMILES for cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate is N#COC(=O)CCC(O)c1ccc(F)c(F)c1.
What is the InChIKey of cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate?
The InChIKey is YDZBCQKWFAYWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO3/c12-8-2-1-7(5-9(8)13)10(15)3-4-11(16)17-6-14/h1-2,5,10,15H,3-4H2.
What are the key properties of cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate?
cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate has a molecular weight of 241.19 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 71698569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).