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

C15H17ClF3NO3 — CID 147700416

IUPACtert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C15H17ClF3NO3/c1-14(2,3)23-13(21)20-7-10(8-20)9-4-5-12(11(16)6-9)22-15(17,18)19/h4-6,10H,7-8H2,1-3H3
InChIKeyGSSRLYMBFUNXSC-UHFFFAOYSA-N
MW351.75 g/mol
LogP4.57
Rot. Bonds2

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

tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate (PubChem CID 147700416) has the molecular formula C15H17ClF3NO3 and a molecular weight of 351.75 g/mol. Its IUPAC name is tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
PubChem CID147700416
Molecular FormulaC15H17ClF3NO3
Molecular Weight351.75 g/mol
Exact Mass351.08
IUPAC Nametert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(F)(F)F)c(Cl)c2)C1
InChIInChI=1S/C15H17ClF3NO3/c1-14(2,3)23-13(21)20-7-10(8-20)9-4-5-12(11(16)6-9)22-15(17,18)19/h4-6,10H,7-8H2,1-3H3
InChIKeyGSSRLYMBFUNXSC-UHFFFAOYSA-N
XLogP4.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]azetidine-1-carboxylate
CID 172644989
tert-butyl 3-[1-[2-(trifluoromethoxy)phenyl]sulfonylindol-5-yl]azetidine-1-carboxylate
CID 25070564
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
CID 162745692
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-(3,4,5-trichlorophenyl)pyrrolidine-1-carboxylate
CID 169498313
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 3-amino-4-(3-chloro-4-fluorophenyl)pyrrolidine-1-carboxylate
CID 66715325

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate (CID 147700416) is tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OC(F)(F)F)c(Cl)c2)C1.
What is the InChIKey of tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate?
The InChIKey is GSSRLYMBFUNXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO3/c1-14(2,3)23-13(21)20-7-10(8-20)9-4-5-12(11(16)6-9)22-15(17,18)19/h4-6,10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate has a molecular weight of 351.75 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 147700416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).