tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane

C17H21FN2O2 — CID 177062832

IUPACtert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane
SMILESCC.Cc1c(F)ccc(C(C#N)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H15FN2O2.C2H6/c1-9-11(7-17)10(5-6-13(9)16)12(8-18)14(19)20-15(2,3)4;1-2/h5-6,12H,1-4H3;1-2H3
InChIKeySAZIAJZXKPNAQN-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.98
Rot. Bonds2

About tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane

tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane (PubChem CID 177062832) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane
PubChem CID177062832
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Nametert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane
SMILESCC.Cc1c(F)ccc(C(C#N)C(=O)OC(C)(C)C)c1C#N
InChIInChI=1S/C15H15FN2O2.C2H6/c1-9-11(7-17)10(5-6-13(9)16)12(8-18)14(19)20-15(2,3)4;1-2/h5-6,12H,1-4H3;1-2H3
InChIKeySAZIAJZXKPNAQN-UHFFFAOYSA-N
XLogP3.98
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane?
The IUPAC name of tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane (CID 177062832) is tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane.
What is the SMILES notation for tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane?
The canonical SMILES for tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane is CC.Cc1c(F)ccc(C(C#N)C(=O)OC(C)(C)C)c1C#N.
What is the InChIKey of tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane?
The InChIKey is SAZIAJZXKPNAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O2.C2H6/c1-9-11(7-17)10(5-6-13(9)16)12(8-18)14(19)20-15(2,3)4;1-2/h5-6,12H,1-4H3;1-2H3.
What are the key properties of tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane?
tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane has a molecular weight of 304.37 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyano-2-(2-cyano-4-fluoro-3-methylphenyl)acetate;ethane is sourced from PubChem (CID 177062832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).