ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate

C17H21F2NO2 — CID 146162698

IUPACethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21F2NO2/c1-5-22-15(21)17(18,19)10-13(11-20)12-6-8-14(9-7-12)16(2,3)4/h6-9,13H,5,10H2,1-4H3/t13-/m0/s1
InChIKeyJGJMCNDWMCGRLZ-ZDUSSCGKSA-N
MW309.36 g/mol
LogP4.18
Rot. Bonds5

About ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate

ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate (PubChem CID 146162698) has the molecular formula C17H21F2NO2 and a molecular weight of 309.36 g/mol. Its IUPAC name is ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate.

Molecular Properties

Compound Nameethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate
PubChem CID146162698
Molecular FormulaC17H21F2NO2
Molecular Weight309.36 g/mol
Exact Mass309.15
IUPAC Nameethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate
SMILESCCOC(=O)C(F)(F)C[C@@H](C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H21F2NO2/c1-5-22-15(21)17(18,19)10-13(11-20)12-6-8-14(9-7-12)16(2,3)4/h6-9,13H,5,10H2,1-4H3/t13-/m0/s1
InChIKeyJGJMCNDWMCGRLZ-ZDUSSCGKSA-N
XLogP4.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 658508
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Ethyl 2-(4-cyanophenyl)acetate
CID 279718
Ethyl gamma-cyano-gamma-methylbenzenebutanoate
CID 99001
Ethyl 2-cyano-3,3-diphenylbutanoate
CID 52414
Ethyl alpha-cyano-alpha-ethylbenzeneacetate
CID 250114
Ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate
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Methyl 2-cyano-2-phenylpropanoate
CID 582562
3-(Trifluoromethylselanyl)propyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 164626048
Ethyl 2,3-dicyano-3-phenylpropanoate
CID 232334
Ethyl 4-(4-tert-butylphenyl)butanoate
CID 15365030

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate?
The IUPAC name of ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate (CID 146162698) is ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate.
What is the SMILES notation for ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate?
The canonical SMILES for ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate is CCOC(=O)C(F)(F)C[C@@H](C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate?
The InChIKey is JGJMCNDWMCGRLZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F2NO2/c1-5-22-15(21)17(18,19)10-13(11-20)12-6-8-14(9-7-12)16(2,3)4/h6-9,13H,5,10H2,1-4H3/t13-/m0/s1.
What are the key properties of ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate?
ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate has a molecular weight of 309.36 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-(4-tert-butylphenyl)-4-cyano-2,2-difluorobutanoate is sourced from PubChem (CID 146162698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).