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

C16H21F3N2O2 — CID 103645810

IUPACtert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-13(10-21)20-8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
InChIKeyGEONKEFMAMXRRA-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.41
Rot. Bonds3

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

tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate (PubChem CID 103645810) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
PubChem CID103645810
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Nametert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-13(10-21)20-8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3
InChIKeyGEONKEFMAMXRRA-UHFFFAOYSA-N
XLogP3.41
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate (CID 103645810) is tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
The InChIKey is GEONKEFMAMXRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-15(2,3)23-14(22)21-9-13(10-21)20-8-11-4-6-12(7-5-11)16(17,18)19/h4-7,13,20H,8-10H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate has a molecular weight of 330.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103645810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).