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

C18H23F3N2O2 — CID 162745692

IUPACtert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(N3CC(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C18H23F3N2O2/c1-17(2,3)25-16(24)23-8-13(9-23)12-4-6-15(7-5-12)22-10-14(11-22)18(19,20)21/h4-7,13-14H,8-11H2,1-3H3
InChIKeyBWJBUZIOJKRAKV-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.02
Rot. Bonds2

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

tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate (PubChem CID 162745692) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
PubChem CID162745692
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(c2ccc(N3CC(C(F)(F)F)C3)cc2)C1
InChIInChI=1S/C18H23F3N2O2/c1-17(2,3)25-16(24)23-8-13(9-23)12-4-6-15(7-5-12)22-10-14(11-22)18(19,20)21/h4-7,13-14H,8-11H2,1-3H3
InChIKeyBWJBUZIOJKRAKV-UHFFFAOYSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-pyrrolidin-1-ylphenyl)piperidine-1-carboxylate
CID 168512802
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl (3aR,6aS)-2-[4-(trifluoromethyl)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 130187356
tert-butyl 3-[4-(1,1,2-trifluoropropan-2-yloxy)phenyl]azetidine-1-carboxylate
CID 175461867
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl 3-(3-bromo-4-chlorophenyl)azetidine-1-carboxylate
CID 172992187
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl 3-[4-(methylamino)phenyl]pyrrolidine-1-carboxylate
CID 58315636
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
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 (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate (CID 162745692) is tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(c2ccc(N3CC(C(F)(F)F)C3)cc2)C1.
What is the InChIKey of tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate?
The InChIKey is BWJBUZIOJKRAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-17(2,3)25-16(24)23-8-13(9-23)12-4-6-15(7-5-12)22-10-14(11-22)18(19,20)21/h4-7,13-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate?
tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[3-(trifluoromethyl)azetidin-1-yl]phenyl]azetidine-1-carboxylate is sourced from PubChem (CID 162745692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).