tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate

C22H25F3N2O3 — CID 134787507

IUPACtert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C22H25F3N2O3/c1-21(2,3)30-20(28)27-13-18(14-27)26-12-15-4-6-16(7-5-15)17-8-10-19(11-9-17)29-22(23,24)25/h4-11,18,26H,12-14H2,1-3H3
InChIKeyGMGFJIBYZACNNU-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate

tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate (PubChem CID 134787507) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate
PubChem CID134787507
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Nametert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1
InChIInChI=1S/C22H25F3N2O3/c1-21(2,3)30-20(28)27-13-18(14-27)26-12-15-4-6-16(7-5-15)17-8-10-19(11-9-17)29-22(23,24)25/h4-11,18,26H,12-14H2,1-3H3
InChIKeyGMGFJIBYZACNNU-UHFFFAOYSA-N
XLogP4.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate (CID 134787507) is tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate?
The InChIKey is GMGFJIBYZACNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-21(2,3)30-20(28)27-13-18(14-27)26-12-15-4-6-16(7-5-15)17-8-10-19(11-9-17)29-22(23,24)25/h4-11,18,26H,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate?
tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate has a molecular weight of 422.45 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 134787507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).