3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate

C13H12F4NO2- — CID 150109751

IUPAC3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
SMILESO=C([O-])N1CC(CCc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C13H13F4NO2/c14-11-3-1-2-10(13(15,16)17)9(11)5-4-8-6-18(7-8)12(19)20/h1-3,8H,4-7H2,(H,19,20)/p-1
InChIKeyDWZMSMVSJCAITQ-UHFFFAOYSA-M
MW290.24 g/mol
LogP2.05
Rot. Bonds3

About 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate

3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate (PubChem CID 150109751) has the molecular formula C13H12F4NO2- and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Name3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
PubChem CID150109751
Molecular FormulaC13H12F4NO2-
Molecular Weight290.24 g/mol
Exact Mass290.08
IUPAC Name3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
SMILESO=C([O-])N1CC(CCc2c(F)cccc2C(F)(F)F)C1
InChIInChI=1S/C13H13F4NO2/c14-11-3-1-2-10(13(15,16)17)9(11)5-4-8-6-18(7-8)12(19)20/h1-3,8H,4-7H2,(H,19,20)/p-1
InChIKeyDWZMSMVSJCAITQ-UHFFFAOYSA-M
XLogP2.05
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-[(E)-2-[2-fluoro-6-(trifluoromethyl)phenyl]ethenyl]azetidine-1-carboxylate;tert-butyl 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate
CID 175763360
[(4aR,8aS)-3-methylidene-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-6-yl]-[3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidin-1-yl](111C)methanone
CID 165049858
3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine;4-methylbenzenesulfonic acid
CID 146380728
2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
3-[(S)-[2-fluoro-6-(trifluoromethyl)phenyl]methylsulfinyl]azetidine-1-carboxylic acid
CID 146380555
2-[2-fluoro-6-(trifluoromethyl)phenyl]ethanamine
CID 53403533
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
7-[2-fluoro-6-(trifluoromethyl)phenyl]heptane-2,5-dione
CID 22387504
S-[[1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667718
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 45237227
2-(3-chloropropyl)-1-fluoro-3-(trifluoromethyl)benzene
CID 53434186
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-methylimidazol-4-yl)methanone
CID 56874856

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The IUPAC name of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate (CID 150109751) is 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate.
What is the SMILES notation for 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The canonical SMILES for 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate is O=C([O-])N1CC(CCc2c(F)cccc2C(F)(F)F)C1.
What is the InChIKey of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
The InChIKey is DWZMSMVSJCAITQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F4NO2/c14-11-3-1-2-10(13(15,16)17)9(11)5-4-8-6-18(7-8)12(19)20/h1-3,8H,4-7H2,(H,19,20)/p-1.
What are the key properties of 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate?
3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate has a molecular weight of 290.24 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-6-(trifluoromethyl)phenyl]ethyl]azetidine-1-carboxylate is sourced from PubChem (CID 150109751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).