propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate

C13H16F2O3 — CID 63668218

IUPACpropyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1cccc(F)c1F
InChIInChI=1S/C13H16F2O3/c1-2-8-18-12(17)7-6-11(16)9-4-3-5-10(14)13(9)15/h3-5,11,16H,2,6-8H2,1H3
InChIKeyFMMPSEXZXOVASQ-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.73
Rot. Bonds6

About propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate

propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate (PubChem CID 63668218) has the molecular formula C13H16F2O3 and a molecular weight of 258.26 g/mol. Its IUPAC name is propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate.

Molecular Properties

Compound Namepropyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
PubChem CID63668218
Molecular FormulaC13H16F2O3
Molecular Weight258.26 g/mol
Exact Mass258.11
IUPAC Namepropyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate
SMILESCCCOC(=O)CCC(O)c1cccc(F)c1F
InChIInChI=1S/C13H16F2O3/c1-2-8-18-12(17)7-6-11(16)9-4-3-5-10(14)13(9)15/h3-5,11,16H,2,6-8H2,1H3
InChIKeyFMMPSEXZXOVASQ-UHFFFAOYSA-N
XLogP2.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-difluorophenyl)-4-hydroxybutanoic acid
CID 63668220
propyl 4-(2-cyanophenyl)-4-hydroxybutanoate
CID 107936565
butyl 4-(4-chloro-2-fluorophenyl)-4-hydroxybutanoate
CID 114859603
diethyl 2-(2,3-difluorophenyl)propanedioate
CID 63990453
1-(2,3-difluorophenyl)-4-methoxypentan-1-ol
CID 105099608
10-O-(2-fluorophenyl) 1-O-propyl decanedioate
CID 91736313
4-O-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl] 1-O-propyl butanedioate
CID 91726949
3-(2,3-difluorophenyl)-3-hydroxypropanoate
CID 19770355
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
ethyl (3S)-3-amino-3-(2,3-difluorophenyl)-2-fluoropropanoate;hydrochloride
CID 171247764
propyl 4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxybutanoate
CID 112670847
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate?
The IUPAC name of propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate (CID 63668218) is propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate.
What is the SMILES notation for propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate?
The canonical SMILES for propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate is CCCOC(=O)CCC(O)c1cccc(F)c1F.
What is the InChIKey of propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate?
The InChIKey is FMMPSEXZXOVASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O3/c1-2-8-18-12(17)7-6-11(16)9-4-3-5-10(14)13(9)15/h3-5,11,16H,2,6-8H2,1H3.
What are the key properties of propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate?
propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate has a molecular weight of 258.26 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,3-difluorophenyl)-4-hydroxybutanoate is sourced from PubChem (CID 63668218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).