propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate

C14H16F2O3 — CID 113329070

IUPACpropyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C14H16F2O3/c1-2-8-19-13(18)7-6-12(17)10-4-3-5-11(9-10)14(15)16/h3-5,9,14H,2,6-8H2,1H3
InChIKeyLPKZPVOOPJOJCF-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.54
Rot. Bonds7

About propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate

propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate (PubChem CID 113329070) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate.

Molecular Properties

Compound Namepropyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate
PubChem CID113329070
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Namepropyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate
SMILESCCCOC(=O)CCC(=O)c1cccc(C(F)F)c1
InChIInChI=1S/C14H16F2O3/c1-2-8-19-13(18)7-6-12(17)10-4-3-5-11(9-10)14(15)16/h3-5,9,14H,2,6-8H2,1H3
InChIKeyLPKZPVOOPJOJCF-UHFFFAOYSA-N
XLogP3.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(difluoromethyl)phenyl]propan-1-one
CID 118813274
propyl 4-(3-cyclopropylphenyl)-4-oxobutanoate
CID 79979795
propyl 4-(3,4-dimethylphenyl)-4-oxobutanoate
CID 54943270
propyl 4-(4-fluorophenyl)-4-oxobutanoate
CID 54941734
propyl 4-oxo-4-quinolin-6-ylbutanoate
CID 63968471
4-[3-(difluoromethyl)phenyl]-4-oxobutanenitrile
CID 115527588
propyl 4-(3-cyano-4-fluorophenyl)-4-oxobutanoate
CID 107936549
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
propyl 4-[4-(2-fluorophenyl)phenyl]-4-oxobutanoate
CID 21437990
propyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 60644564
propyl 4-(3-cyano-4-methoxyphenyl)-4-oxobutanoate
CID 65336495
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503

Frequently Asked Questions

What is the IUPAC name of propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate?
The IUPAC name of propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate (CID 113329070) is propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate.
What is the SMILES notation for propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate?
The canonical SMILES for propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate is CCCOC(=O)CCC(=O)c1cccc(C(F)F)c1.
What is the InChIKey of propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate?
The InChIKey is LPKZPVOOPJOJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-2-8-19-13(18)7-6-12(17)10-4-3-5-11(9-10)14(15)16/h3-5,9,14H,2,6-8H2,1H3.
What are the key properties of propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate?
propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate has a molecular weight of 270.27 g/mol, XLogP of 3.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[3-(difluoromethyl)phenyl]-4-oxobutanoate is sourced from PubChem (CID 113329070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).