tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate

C18H19F3N2O2 — CID 171092998

IUPACtert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(C=Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H19F3N2O2/c1-16(2,3)25-15(24)23-11-17(10-22,12-23)9-8-13-4-6-14(7-5-13)18(19,20)21/h4-9H,11-12H2,1-3H3
InChIKeyDOIMWTYQRWLSGC-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate

tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate (PubChem CID 171092998) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
PubChem CID171092998
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nametert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C#N)(C=Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H19F3N2O2/c1-16(2,3)25-15(24)23-11-17(10-22,12-23)9-8-13-4-6-14(7-5-13)18(19,20)21/h4-9H,11-12H2,1-3H3
InChIKeyDOIMWTYQRWLSGC-UHFFFAOYSA-N
XLogP4.48
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate (CID 171092998) is tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#N)(C=Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate?
The InChIKey is DOIMWTYQRWLSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-16(2,3)25-15(24)23-11-17(10-22,12-23)9-8-13-4-6-14(7-5-13)18(19,20)21/h4-9H,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate?
tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-[2-[4-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate is sourced from PubChem (CID 171092998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).