tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate

C17H20F4N2O3 — CID 141457664

IUPACtert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
SMILESCN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H20F4N2O3/c1-16(2,3)26-15(25)23-8-11(9-23)22(4)14(24)12-6-5-10(18)7-13(12)17(19,20)21/h5-7,11H,8-9H2,1-4H3
InChIKeyCGBWXFYMLVHXLV-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate

tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate (PubChem CID 141457664) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
PubChem CID141457664
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Nametert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate
SMILESCN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H20F4N2O3/c1-16(2,3)26-15(25)23-8-11(9-23)22(4)14(24)12-6-5-10(18)7-13(12)17(19,20)21/h5-7,11H,8-9H2,1-4H3
InChIKeyCGBWXFYMLVHXLV-UHFFFAOYSA-N
XLogP3.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]pyrrole-1-carboxylate
CID 141457669
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
tert-butyl 3-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]-methylamino]azetidine-1-carboxylate
CID 176731457
tert-butyl 3-[(2-chloro-4-fluorobenzoyl)amino]azetidine-1-carboxylate
CID 146381024
tert-butyl (3S)-3-[cyclohexyl-[2-(trifluoromethyl)benzoyl]amino]pyrrolidine-1-carboxylate
CID 58646901
tert-butyl 4-[[4-fluoro-2-(trifluoromethyl)phenyl]methylcarbamoylamino]piperidine-1-carboxylate
CID 78889548
tert-butyl (3R,4R)-4-[[4-chloro-3-(trifluoromethyl)benzoyl]-methylamino]-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 91488940
tert-butyl (3S)-3-[(2-formylbenzoyl)-methylamino]pyrrolidine-1-carboxylate
CID 144738571
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]amino]pyrrole-1-carboxylate
CID 141457644
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
4-Fluoro-2-(trifluoromethyl)benzoic acid, sodium salt
CID 178187701
2-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]propanoic acid
CID 119358734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate (CID 141457664) is tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate is CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate?
The InChIKey is CGBWXFYMLVHXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c1-16(2,3)26-15(25)23-8-11(9-23)22(4)14(24)12-6-5-10(18)7-13(12)17(19,20)21/h5-7,11H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate?
tert-butyl 3-[[4-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate has a molecular weight of 376.35 g/mol, XLogP of 3.54, 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-fluoro-2-(trifluoromethyl)benzoyl]-methylamino]azetidine-1-carboxylate is sourced from PubChem (CID 141457664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).