trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium

C11H11F4N2O2+ — CID 163869326

IUPACtrifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium
SMILESO=C(c1cccc(OC[N+](F)(F)F)c1)N1CC(F)C1
InChIInChI=1S/C11H11F4N2O2/c12-9-5-16(6-9)11(18)8-2-1-3-10(4-8)19-7-17(13,14)15/h1-4,9H,5-7H2/q+1
InChIKeyOQFYUQJYZKXUJF-UHFFFAOYSA-N
MW279.21 g/mol
LogP2.29
Rot. Bonds4

About trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium

trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium (PubChem CID 163869326) has the molecular formula C11H11F4N2O2+ and a molecular weight of 279.21 g/mol. Its IUPAC name is trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium.

Molecular Properties

Compound Nametrifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium
PubChem CID163869326
Molecular FormulaC11H11F4N2O2+
Molecular Weight279.21 g/mol
Exact Mass279.08
IUPAC Nametrifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium
SMILESO=C(c1cccc(OC[N+](F)(F)F)c1)N1CC(F)C1
InChIInChI=1S/C11H11F4N2O2/c12-9-5-16(6-9)11(18)8-2-1-3-10(4-8)19-7-17(13,14)15/h1-4,9H,5-7H2/q+1
InChIKeyOQFYUQJYZKXUJF-UHFFFAOYSA-N
XLogP2.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-propoxyphenyl)methanone
CID 79410069
[1-[3-(2,2,2-trifluoroethoxy)benzoyl]azetidin-3-yl]oxidanium
CID 147490218
(3-fluoroazetidin-1-yl)-(3-propan-2-ylphenyl)methanone
CID 145229880
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 120657701
[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
[4-[3-(2-phenoxyethoxy)benzoyl]piperazin-1-yl]-[3-(2-phenoxyethoxy)phenyl]methanone
CID 4955546
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone
CID 136582462
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
(2,6-dimethylmorpholin-4-yl)-(3-prop-2-enoxyphenyl)methanone
CID 2993576
2-[3-[(3R,5R)-3,5-dimethylpiperazine-1-carbonyl]phenoxy]acetamide
CID 124589501

Frequently Asked Questions

What is the IUPAC name of trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium?
The IUPAC name of trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium (CID 163869326) is trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium.
What is the SMILES notation for trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium?
The canonical SMILES for trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium is O=C(c1cccc(OC[N+](F)(F)F)c1)N1CC(F)C1.
What is the InChIKey of trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium?
The InChIKey is OQFYUQJYZKXUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N2O2/c12-9-5-16(6-9)11(18)8-2-1-3-10(4-8)19-7-17(13,14)15/h1-4,9H,5-7H2/q+1.
What are the key properties of trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium?
trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium has a molecular weight of 279.21 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoro-[[3-(3-fluoroazetidine-1-carbonyl)phenoxy]methyl]azanium is sourced from PubChem (CID 163869326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).