tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate

C21H20FN3O2 — CID 76700729

IUPACtert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C21H20FN3O2/c1-21(2,3)27-20(26)25-18(13-24)10-14-4-6-15(7-5-14)16-8-9-17(12-23)19(22)11-16/h4-9,11,18H,10H2,1-3H3,(H,25,26)
InChIKeyQCQGDJMMKKVLGJ-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate

tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate (PubChem CID 76700729) has the molecular formula C21H20FN3O2 and a molecular weight of 365.41 g/mol. Its IUPAC name is tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate
PubChem CID76700729
Molecular FormulaC21H20FN3O2
Molecular Weight365.41 g/mol
Exact Mass365.15
IUPAC Nametert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C21H20FN3O2/c1-21(2,3)27-20(26)25-18(13-24)10-14-4-6-15(7-5-14)16-8-9-17(12-23)19(22)11-16/h4-9,11,18H,10H2,1-3H3,(H,25,26)
InChIKeyQCQGDJMMKKVLGJ-UHFFFAOYSA-N
XLogP4.32
TPSA85.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate (CID 76700729) is tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(C#N)Cc1ccc(-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate?
The InChIKey is QCQGDJMMKKVLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3O2/c1-21(2,3)27-20(26)25-18(13-24)10-14-4-6-15(7-5-14)16-8-9-17(12-23)19(22)11-16/h4-9,11,18H,10H2,1-3H3,(H,25,26).
What are the key properties of tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate?
tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate has a molecular weight of 365.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-cyano-2-[4-(4-cyano-3-fluorophenyl)phenyl]ethyl]carbamate is sourced from PubChem (CID 76700729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).