methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate

C14H14F5NO3 — CID 118686187

IUPACmethyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(F)c(OC2CN(CCC(F)(F)F)C2)c(F)c1
InChIInChI=1S/C14H14F5NO3/c1-22-13(21)8-4-10(15)12(11(16)5-8)23-9-6-20(7-9)3-2-14(17,18)19/h4-5,9H,2-3,6-7H2,1H3
InChIKeyNKYIEPRAGXOFAR-UHFFFAOYSA-N
MW339.26 g/mol
LogP2.77
Rot. Bonds5

About methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate

methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate (PubChem CID 118686187) has the molecular formula C14H14F5NO3 and a molecular weight of 339.26 g/mol. Its IUPAC name is methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate
PubChem CID118686187
Molecular FormulaC14H14F5NO3
Molecular Weight339.26 g/mol
Exact Mass339.09
IUPAC Namemethyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate
SMILESCOC(=O)c1cc(F)c(OC2CN(CCC(F)(F)F)C2)c(F)c1
InChIInChI=1S/C14H14F5NO3/c1-22-13(21)8-4-10(15)12(11(16)5-8)23-9-6-20(7-9)3-2-14(17,18)19/h4-5,9H,2-3,6-7H2,1H3
InChIKeyNKYIEPRAGXOFAR-UHFFFAOYSA-N
XLogP2.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate?
The IUPAC name of methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate (CID 118686187) is methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate.
What is the SMILES notation for methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate?
The canonical SMILES for methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate is COC(=O)c1cc(F)c(OC2CN(CCC(F)(F)F)C2)c(F)c1.
What is the InChIKey of methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate?
The InChIKey is NKYIEPRAGXOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F5NO3/c1-22-13(21)8-4-10(15)12(11(16)5-8)23-9-6-20(7-9)3-2-14(17,18)19/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate?
methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate has a molecular weight of 339.26 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-difluoro-4-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]oxybenzoate is sourced from PubChem (CID 118686187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).