benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate

C17H15F3N2O2 — CID 137499436

IUPACbenzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)14-6-7-21-15(8-14)13-9-22(10-13)16(23)24-11-12-4-2-1-3-5-12/h1-8,13H,9-11H2
InChIKeyUNKMAOAANDAJSL-UHFFFAOYSA-N
MW336.31 g/mol
LogP3.84
Rot. Bonds3

About benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate

benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate (PubChem CID 137499436) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
PubChem CID137499436
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Namebenzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(c2cc(C(F)(F)F)ccn2)C1
InChIInChI=1S/C17H15F3N2O2/c18-17(19,20)14-6-7-21-15(8-14)13-9-22(10-13)16(23)24-11-12-4-2-1-3-5-12/h1-8,13H,9-11H2
InChIKeyUNKMAOAANDAJSL-UHFFFAOYSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-pyridin-2-ylazetidine-1-carboxylate
CID 146649299
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
(3R,4S)-1-phenylmethoxycarbonyl-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 171363974
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
2-cyclopentyl-4-(trifluoromethyl)pyridine
CID 144787930
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 4-[5-(2-methylsulfanylpyrimidin-4-yl)-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
CID 70119450

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate (CID 137499436) is benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(c2cc(C(F)(F)F)ccn2)C1.
What is the InChIKey of benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate?
The InChIKey is UNKMAOAANDAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c18-17(19,20)14-6-7-21-15(8-14)13-9-22(10-13)16(23)24-11-12-4-2-1-3-5-12/h1-8,13H,9-11H2.
What are the key properties of benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate?
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate has a molecular weight of 336.31 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate is sourced from PubChem (CID 137499436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).