tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate

C15H18ClF3N2O3 — CID 146380661

IUPACtert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(C(F)(F)F)cc(Cl)n2)C1
InChIInChI=1S/C15H18ClF3N2O3/c1-14(2,3)24-13(22)21-6-9(7-21)8-23-12-5-10(15(17,18)19)4-11(16)20-12/h4-5,9H,6-8H2,1-3H3
InChIKeyGGUZHUDJYKUJLC-UHFFFAOYSA-N
MW366.77 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate

tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate (PubChem CID 146380661) has the molecular formula C15H18ClF3N2O3 and a molecular weight of 366.77 g/mol. Its IUPAC name is tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
PubChem CID146380661
Molecular FormulaC15H18ClF3N2O3
Molecular Weight366.77 g/mol
Exact Mass366.10
IUPAC Nametert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(C(F)(F)F)cc(Cl)n2)C1
InChIInChI=1S/C15H18ClF3N2O3/c1-14(2,3)24-13(22)21-6-9(7-21)8-23-12-5-10(15(17,18)19)4-11(16)20-12/h4-5,9H,6-8H2,1-3H3
InChIKeyGGUZHUDJYKUJLC-UHFFFAOYSA-N
XLogP4.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.77
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
tert-butyl 3-[(6-amino-2-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 18771787
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
CID 178042227
tert-butyl 3-[(4-bromo-3,5-difluorophenoxy)methyl]azetidine-1-carboxylate
CID 142712797
tert-butyl 3-[[2-chloro-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]azetidine-1-carboxylate
CID 118110910
tert-butyl 4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]-4-(fluoromethyl)piperidine-1-carboxylate
CID 178042373
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 97172386
tert-butyl 3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]azetidine-1-carboxylate
CID 164888669
[3-[(6-chloropyrazin-2-yl)oxymethyl]azetidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 172882505
tert-butyl (3S)-3-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]methyl]piperidine-1-carboxylate
CID 97167291

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate (CID 146380661) is tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COc2cc(C(F)(F)F)cc(Cl)n2)C1.
What is the InChIKey of tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is GGUZHUDJYKUJLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3N2O3/c1-14(2,3)24-13(22)21-6-9(7-21)8-23-12-5-10(15(17,18)19)4-11(16)20-12/h4-5,9H,6-8H2,1-3H3.
What are the key properties of tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate?
tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 366.77 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 146380661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).