[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate

C12H11F3N2O4 — CID 156785712

IUPAC[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)c1ccc(OC2CNC2)cc1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)11(19)21-17-10(18)7-1-3-8(4-2-7)20-9-5-16-6-9/h1-4,9,16H,5-6H2,(H,17,18)
InChIKeyXPJCCDIXMIIWQH-UHFFFAOYSA-N
MW304.22 g/mol
LogP0.79
Rot. Bonds3

About [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate

[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate (PubChem CID 156785712) has the molecular formula C12H11F3N2O4 and a molecular weight of 304.22 g/mol. Its IUPAC name is [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate
PubChem CID156785712
Molecular FormulaC12H11F3N2O4
Molecular Weight304.22 g/mol
Exact Mass304.07
IUPAC Name[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate
SMILESO=C(NOC(=O)C(F)(F)F)c1ccc(OC2CNC2)cc1
InChIInChI=1S/C12H11F3N2O4/c13-12(14,15)11(19)21-17-10(18)7-1-3-8(4-2-7)20-9-5-16-6-9/h1-4,9,16H,5-6H2,(H,17,18)
InChIKeyXPJCCDIXMIIWQH-UHFFFAOYSA-N
XLogP0.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[4-(azetidin-3-yloxy)phenyl]ethanone
CID 170861053
(2,2,2-trifluoroacetyl) 4-piperidin-4-yloxybenzoate
CID 123933976
N-[4-(azetidin-3-yloxy)phenyl]-4-chloro-1-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 118903633
N-[(2Z,4Z)-2-aminohexa-2,4-dien-3-yl]-4-(azetidin-3-yloxy)benzamide;but-2-yne;ethane
CID 145225808
N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(trifluoromethoxy)benzamide
CID 116629058
N-[4-(azetidin-3-yloxy)phenyl]-5-(trifluoromethyl)-1H-pyrazole-3-carboxamide
CID 118903760
N-[4-(azetidin-3-yloxy)phenyl]-4-(1-chloro-2,2,2-trifluoroethyl)-1H-pyrazole-5-carboxamide
CID 118903240
naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate
CID 167812440
2,2,2-trifluoroacetic acid;3-[3-(trifluoromethyl)phenoxy]azetidine
CID 130472690
4-[(3R)-piperidin-3-yl]oxybenzamide
CID 42553466
3-[4-(azetidin-3-yloxy)phenyl]-1-[2-(trifluoromethyl)pyrimidin-5-yl]propan-1-one
CID 145023068
3-(4-propan-2-yloxyphenoxy)azetidine
CID 138962087

Frequently Asked Questions

What is the IUPAC name of [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate (CID 156785712) is [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate is O=C(NOC(=O)C(F)(F)F)c1ccc(OC2CNC2)cc1.
What is the InChIKey of [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate?
The InChIKey is XPJCCDIXMIIWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O4/c13-12(14,15)11(19)21-17-10(18)7-1-3-8(4-2-7)20-9-5-16-6-9/h1-4,9,16H,5-6H2,(H,17,18).
What are the key properties of [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate?
[[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate has a molecular weight of 304.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(azetidin-3-yloxy)benzoyl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 156785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).