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

C16H18F3N3O2 — CID 113353594

IUPACtert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)22-8-12(9-22)21-13-5-4-11(16(17,18)19)6-10(13)7-20/h4-6,12,21H,8-9H2,1-3H3
InChIKeyLEIMAQQGJHNWJX-UHFFFAOYSA-N
MW341.33 g/mol
LogP3.61
Rot. Bonds2

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

tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate (PubChem CID 113353594) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
PubChem CID113353594
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(C(F)(F)F)cc2C#N)C1
InChIInChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)22-8-12(9-22)21-13-5-4-11(16(17,18)19)6-10(13)7-20/h4-6,12,21H,8-9H2,1-3H3
InChIKeyLEIMAQQGJHNWJX-UHFFFAOYSA-N
XLogP3.61
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate (CID 113353594) is tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(C(F)(F)F)cc2C#N)C1.
What is the InChIKey of tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate?
The InChIKey is LEIMAQQGJHNWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O2/c1-15(2,3)24-14(23)22-8-12(9-22)21-13-5-4-11(16(17,18)19)6-10(13)7-20/h4-6,12,21H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate?
tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-cyano-4-(trifluoromethyl)anilino]azetidine-1-carboxylate is sourced from PubChem (CID 113353594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).