[(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate

C19H17F2NO2 — CID 140712329

IUPAC[(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate
SMILESCC(=O)OCC[C@@H](c1c(F)cccc1F)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C19H17F2NO2/c1-13(23)24-11-10-15(19-17(20)8-5-9-18(19)21)16(12-22)14-6-3-2-4-7-14/h2-9,15-16H,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyYJETWWSXPJSRDV-CVEARBPZSA-N
MW329.35 g/mol
LogP4.31
Rot. Bonds6

About [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate

[(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate (PubChem CID 140712329) has the molecular formula C19H17F2NO2 and a molecular weight of 329.35 g/mol. Its IUPAC name is [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate.

Molecular Properties

Compound Name[(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate
PubChem CID140712329
Molecular FormulaC19H17F2NO2
Molecular Weight329.35 g/mol
Exact Mass329.12
IUPAC Name[(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate
SMILESCC(=O)OCC[C@@H](c1c(F)cccc1F)[C@@H](C#N)c1ccccc1
InChIInChI=1S/C19H17F2NO2/c1-13(23)24-11-10-15(19-17(20)8-5-9-18(19)21)16(12-22)14-6-3-2-4-7-14/h2-9,15-16H,10-11H2,1H3/t15-,16+/m1/s1
InChIKeyYJETWWSXPJSRDV-CVEARBPZSA-N
XLogP4.31
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-phenylbutyl] acetate
CID 12598598
4-cyano-3,4-diphenylbutanoate
CID 20501978
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
ethyl 3-cyano-3-(4-fluorophenyl)-2-phenylpropanoate
CID 54432269
[(3S)-4-acetyloxy-3-phenylbutyl] acetate
CID 100998511
(3,4-dihydroxy-4-phenylbutyl) acetate
CID 123233142
3-(4-chlorophenyl)-4-cyano-4-phenylbutanoic acid
CID 12834926
octyl 4-cyano-3,4-diphenylbutanoate
CID 12835019
4-cyano-4-(2-fluorophenyl)-3-phenylbutanoic acid
CID 12834969
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
4-cyano-3-(3-fluorophenyl)-4-(4-fluorophenyl)butanoic acid
CID 14838746

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate?
The IUPAC name of [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate (CID 140712329) is [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate.
What is the SMILES notation for [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate?
The canonical SMILES for [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate is CC(=O)OCC[C@@H](c1c(F)cccc1F)[C@@H](C#N)c1ccccc1.
What is the InChIKey of [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate?
The InChIKey is YJETWWSXPJSRDV-CVEARBPZSA-N. The full InChI is InChI=1S/C19H17F2NO2/c1-13(23)24-11-10-15(19-17(20)8-5-9-18(19)21)16(12-22)14-6-3-2-4-7-14/h2-9,15-16H,10-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate?
[(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate has a molecular weight of 329.35 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-cyano-3-(2,6-difluorophenyl)-4-phenylbutyl] acetate is sourced from PubChem (CID 140712329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).