tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate

C17H22F3NO3 — CID 175461867

IUPACtert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(C)(F)C(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-9-12(10-21)11-5-7-13(8-6-11)23-17(4,20)14(18)19/h5-8,12,14H,9-10H2,1-4H3
InChIKeyCICTZVMZAAVCAZ-UHFFFAOYSA-N
MW345.36 g/mol
LogP4.35
Rot. Bonds4

About tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate

tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate (PubChem CID 175461867) has the molecular formula C17H22F3NO3 and a molecular weight of 345.36 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
PubChem CID175461867
Molecular FormulaC17H22F3NO3
Molecular Weight345.36 g/mol
Exact Mass345.16
IUPAC Nametert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(OC(C)(F)C(F)F)cc2)C1
InChIInChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-9-12(10-21)11-5-7-13(8-6-11)23-17(4,20)14(18)19/h5-8,12,14H,9-10H2,1-4H3
InChIKeyCICTZVMZAAVCAZ-UHFFFAOYSA-N
XLogP4.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061
tert-butyl 3-[3-chloro-4-(trifluoromethoxy)phenyl]azetidine-1-carboxylate
CID 147700416
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
tert-butyl 3-(4-tert-butylphenyl)pyrrolidine-1-carboxylate
CID 169495150
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate (CID 175461867) is tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(OC(C)(F)C(F)F)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate?
The InChIKey is CICTZVMZAAVCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO3/c1-16(2,3)24-15(22)21-9-12(10-21)11-5-7-13(8-6-11)23-17(4,20)14(18)19/h5-8,12,14H,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate has a molecular weight of 345.36 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 175461867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).