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

C15H18F3NO2 — CID 146649231

IUPACtert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-8-11(9-19)10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyAFCYCIAXVUTTAO-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.04
Rot. Bonds1

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

tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate (PubChem CID 146649231) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate
PubChem CID146649231
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-8-11(9-19)10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9H2,1-3H3
InChIKeyAFCYCIAXVUTTAO-UHFFFAOYSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate (CID 146649231) is tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate?
The InChIKey is AFCYCIAXVUTTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-14(2,3)21-13(20)19-8-11(9-19)10-4-6-12(7-5-10)15(16,17)18/h4-7,11H,8-9H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate has a molecular weight of 301.31 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 146649231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).