ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate

C13H14FNO3 — CID 107936566

IUPACethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
SMILESCCOC(=O)CCC(O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)6-5-12(16)9-3-4-11(14)10(7-9)8-15/h3-4,7,12,16H,2,5-6H2,1H3
InChIKeyMSULIWLIENZIEL-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.07
Rot. Bonds5

About ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate

ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate (PubChem CID 107936566) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
PubChem CID107936566
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate
SMILESCCOC(=O)CCC(O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C13H14FNO3/c1-2-18-13(17)6-5-12(16)9-3-4-11(14)10(7-9)8-15/h3-4,7,12,16H,2,5-6H2,1H3
InChIKeyMSULIWLIENZIEL-UHFFFAOYSA-N
XLogP2.07
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
5-(1-amino-2-oxopropyl)-2-fluorobenzonitrile
CID 55296121
cyano 4-(3,4-difluorophenyl)-4-hydroxybutanoate
CID 71698569
2-(3-cyano-4-fluorophenyl)-2-(ethylamino)acetamide
CID 107936380
methyl 3-(3-cyano-4-fluorophenyl)-2,3-dihydroxypropanoate
CID 171864069
methyl 4-(4-fluoro-3-methylphenyl)-4-hydroxybutanoate
CID 62121072
methyl (2R)-2-amino-2-(3-cyano-4-fluorophenyl)acetate
CID 131484786
5-[(1R)-1-aminobutyl]-2-fluorobenzonitrile;hydrochloride
CID 171210968
4-(3-amino-4-fluorophenyl)-4-hydroxy-N,N-dimethylbutanamide
CID 82117394
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
ethyl 4-(3-cyano-4-hydroxyphenyl)-3,4-dihydroxybutanoate
CID 171897492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate?
The IUPAC name of ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate (CID 107936566) is ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate?
The canonical SMILES for ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate is CCOC(=O)CCC(O)c1ccc(F)c(C#N)c1.
What is the InChIKey of ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate?
The InChIKey is MSULIWLIENZIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-2-18-13(17)6-5-12(16)9-3-4-11(14)10(7-9)8-15/h3-4,7,12,16H,2,5-6H2,1H3.
What are the key properties of ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate?
ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate has a molecular weight of 251.26 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-cyano-4-fluorophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 107936566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).