[3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate

C9H12F3NO3 — CID 146272877

IUPAC[3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(OCC2CC2)C1)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(14)16-13-3-7(4-13)15-5-6-1-2-6/h6-7H,1-5H2
InChIKeyNDKNJFQXEINIEF-UHFFFAOYSA-N
MW239.19 g/mol
LogP1.12
Rot. Bonds4

About [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate

[3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 146272877) has the molecular formula C9H12F3NO3 and a molecular weight of 239.19 g/mol. Its IUPAC name is [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID146272877
Molecular FormulaC9H12F3NO3
Molecular Weight239.19 g/mol
Exact Mass239.08
IUPAC Name[3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CC(OCC2CC2)C1)C(F)(F)F
InChIInChI=1S/C9H12F3NO3/c10-9(11,12)8(14)16-13-3-7(4-13)15-5-6-1-2-6/h6-7H,1-5H2
InChIKeyNDKNJFQXEINIEF-UHFFFAOYSA-N
XLogP1.12
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.19
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxypiperidin-1-yl) 2,2,2-trifluoroacetate
CID 174644487
[3-(propan-2-ylsulfinylmethyl)azetidin-1-yl] 2,2,2-trifluoroacetate
CID 170160525
[3-[2-(sulfamoylmethylamino)ethyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 163275614
[4-(2-acetamidoethyl)piperidin-1-yl] 2,2,2-trifluoroacetate
CID 68877986
3-cyclopentyl-1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]propan-1-one
CID 121197558
1,4-bis(cyclopropylmethoxy)cyclohexane
CID 147967519
3-(cyclopropylmethoxy)-1,1,1,2-tetrafluoro-3-oxopropane-2-sulfonic acid
CID 89322155
(2-methylmorpholin-4-yl) 2,2,2-trifluoroacetate
CID 68841732
[(2R)-2-(methoxymethyl)azetidin-1-yl] 2,2,2-trifluoroacetate
CID 68949600
[4-(4-propylcyclohexyl)cyclohexyl]methyl 2,2,2-trifluoroacetate
CID 20615200
[(2R)-2-(fluoromethyl)azetidin-1-yl] 2,2,2-trifluoroacetate
CID 170648442
3-(cyclopropylmethoxy)-1-ethylsulfonylpyrrolidine
CID 121197695

Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate (CID 146272877) is [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CC(OCC2CC2)C1)C(F)(F)F.
What is the InChIKey of [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is NDKNJFQXEINIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO3/c10-9(11,12)8(14)16-13-3-7(4-13)15-5-6-1-2-6/h6-7H,1-5H2.
What are the key properties of [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate?
[3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 239.19 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylmethoxy)azetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146272877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).