tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate

C16H20F4N2O2 — CID 162746154

IUPACtert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C16H20F4N2O2/c1-15(2,3)24-14(23)22-8-12(9-22)21-7-10-6-11(16(18,19)20)4-5-13(10)17/h4-6,12,21H,7-9H2,1-3H3
InChIKeyLEGSITBEULZHLR-UHFFFAOYSA-N
MW348.34 g/mol
LogP3.55
Rot. Bonds3

About tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate

tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate (PubChem CID 162746154) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
PubChem CID162746154
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Nametert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCc2cc(C(F)(F)F)ccc2F)C1
InChIInChI=1S/C16H20F4N2O2/c1-15(2,3)24-14(23)22-8-12(9-22)21-7-10-6-11(16(18,19)20)4-5-13(10)17/h4-6,12,21H,7-9H2,1-3H3
InChIKeyLEGSITBEULZHLR-UHFFFAOYSA-N
XLogP3.55
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(2,4-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 63303234
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl 3-[(5-fluoro-2-methylphenyl)methylamino]azetidine-1-carboxylate
CID 103944140
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
4-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carboxylic acid
CID 120509624
tert-butyl 3-[[2-fluoro-4-(trifluoromethyl)phenyl]methylsulfanyl]azetidine-1-carboxylate
CID 150216462
tert-butyl 3-[(4-bromo-3-fluorophenyl)methylamino]azetidine-1-carboxylate
CID 107241799
tert-butyl 3-[(2-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 63302872
tert-butyl 3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]azetidine-1-carboxylate
CID 103748570
tert-butyl 3-[(6-chloro-1H-indol-3-yl)methylamino]azetidine-1-carboxylate
CID 107241823
tert-butyl 3-[(2-amino-4-bromophenyl)methylamino]azetidine-1-carboxylate
CID 134413630
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate (CID 162746154) is tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCc2cc(C(F)(F)F)ccc2F)C1.
What is the InChIKey of tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
The InChIKey is LEGSITBEULZHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c1-15(2,3)24-14(23)22-8-12(9-22)21-7-10-6-11(16(18,19)20)4-5-13(10)17/h4-6,12,21H,7-9H2,1-3H3.
What are the key properties of tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate?
tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate has a molecular weight of 348.34 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 162746154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).