[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium

C12H13F3NO3+ — CID 147490218

IUPAC[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
SMILESO=C(c1cccc(OCC(F)(F)F)c1)N1CC([OH2+])C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-19-10-3-1-2-8(4-10)11(18)16-5-9(17)6-16/h1-4,9,17H,5-7H2/p+1
InChIKeyFFJFQKFXWCFRBU-UHFFFAOYSA-O
MW276.23 g/mol
LogP1.18
Rot. Bonds3

About [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium

[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium (PubChem CID 147490218) has the molecular formula C12H13F3NO3+ and a molecular weight of 276.23 g/mol. Its IUPAC name is [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium.

Molecular Properties

Compound Name[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
PubChem CID147490218
Molecular FormulaC12H13F3NO3+
Molecular Weight276.23 g/mol
Exact Mass276.08
IUPAC Name[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
SMILESO=C(c1cccc(OCC(F)(F)F)c1)N1CC([OH2+])C1
InChIInChI=1S/C12H12F3NO3/c13-12(14,15)7-19-10-3-1-2-8(4-10)11(18)16-5-9(17)6-16/h1-4,9,17H,5-7H2/p+1
InChIKeyFFJFQKFXWCFRBU-UHFFFAOYSA-O
XLogP1.18
TPSA52.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,2,2-trifluoroethoxy)benzoyl]piperazine-2-carboxylic acid
CID 56868797
(4-benzylpiperazin-1-yl)-[3-(2,2,2-trifluoroethoxy)phenyl]methanone
CID 19290787
3-(2,2,2-trifluoroethoxy)benzoyl chloride
CID 95928099
trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium
CID 163869326
3-oxo-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanenitrile
CID 99770173
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
4-[4-[3-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carbonyl]benzamide
CID 67170684
2-[3-[2-methyl-6-(trifluoromethyl)morpholine-4-carbonyl]phenoxy]acetic acid
CID 138032586
(3S,4S)-1-[3-(pyridin-3-ylmethoxy)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951216
[4-(3-ethoxybenzoyl)piperazin-1-yl]-(3-ethoxyphenyl)methanone
CID 4958094
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[3-(2-methoxyethoxy)phenyl]methanone
CID 124589051
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497

Frequently Asked Questions

What is the IUPAC name of [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium?
The IUPAC name of [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium (CID 147490218) is [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium.
What is the SMILES notation for [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium?
The canonical SMILES for [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium is O=C(c1cccc(OCC(F)(F)F)c1)N1CC([OH2+])C1.
What is the InChIKey of [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium?
The InChIKey is FFJFQKFXWCFRBU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12F3NO3/c13-12(14,15)7-19-10-3-1-2-8(4-10)11(18)16-5-9(17)6-16/h1-4,9,17H,5-7H2/p+1.
What are the key properties of [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium?
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium has a molecular weight of 276.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium is sourced from PubChem (CID 147490218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).