tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate

C16H19F3N2O3 — CID 178111885

IUPACtert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)c(C=C2CN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H19F3N2O3/c1-15(2,3)24-14(22)21-8-10(9-21)5-11-7-20-13(23-4)6-12(11)16(17,18)19/h5-7H,8-9H2,1-4H3
InChIKeyIZIBFNCKXYNQGU-UHFFFAOYSA-N
MW344.33 g/mol
LogP3.74
Rot. Bonds2

About tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate

tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate (PubChem CID 178111885) has the molecular formula C16H19F3N2O3 and a molecular weight of 344.33 g/mol. Its IUPAC name is tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
PubChem CID178111885
Molecular FormulaC16H19F3N2O3
Molecular Weight344.33 g/mol
Exact Mass344.13
IUPAC Nametert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)c(C=C2CN(C(=O)OC(C)(C)C)C2)cn1
InChIInChI=1S/C16H19F3N2O3/c1-15(2,3)24-14(22)21-8-10(9-21)5-11-7-20-13(23-4)6-12(11)16(17,18)19/h5-7H,8-9H2,1-4H3
InChIKeyIZIBFNCKXYNQGU-UHFFFAOYSA-N
XLogP3.74
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]azetidine-1-carboxylate
CID 178111804
tert-butyl 3-[[2-(trifluoromethyl)phenyl]methylidene]azetidine-1-carboxylate
CID 68851855
tert-butyl 4-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methyl]piperidine-1-carboxylate
CID 178111899
tert-butyl 3-[(4-amino-2,6-difluorophenyl)methylidene]azetidine-1-carboxylate
CID 118903327
tert-butyl 3-[(4-bromo-2,5-dimethylphenyl)methylidene]azetidine-1-carboxylate
CID 163263064
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-3-pyridinyl]oxy]azetidine-1-carboxylate
CID 164905364
6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
CID 2775313
tert-butyl 6-methoxy-3-methyl-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 153373718
tert-butyl 3-[(4-methyl-1H-pyrrolo[2,3-c]pyridin-3-yl)methylidene]azetidine-1-carboxylate
CID 167204306
2-methoxy-5-(trifluoromethyl)pyridine-4-carboxylic acid
CID 105476930
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 4-[6-formyl-5-(trifluoromethyl)-3-pyridinyl]piperidine-1-carboxylate
CID 166078752

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate (CID 178111885) is tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate is COc1cc(C(F)(F)F)c(C=C2CN(C(=O)OC(C)(C)C)C2)cn1.
What is the InChIKey of tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate?
The InChIKey is IZIBFNCKXYNQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O3/c1-15(2,3)24-14(22)21-8-10(9-21)5-11-7-20-13(23-4)6-12(11)16(17,18)19/h5-7H,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate?
tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate has a molecular weight of 344.33 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[6-methoxy-4-(trifluoromethyl)-3-pyridinyl]methylidene]azetidine-1-carboxylate is sourced from PubChem (CID 178111885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).