[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate

C15H11ClF3NO4 — CID 22070374

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
SMILESCCC(=O)OOc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H11ClF3NO4/c1-2-13(21)24-23-11-5-3-10(4-6-11)22-14-12(16)7-9(8-20-14)15(17,18)19/h3-8H,2H2,1H3
InChIKeyBMIRBMJRQFUGQX-UHFFFAOYSA-N
MW361.70 g/mol
LogP4.79
Rot. Bonds5

About [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate (PubChem CID 22070374) has the molecular formula C15H11ClF3NO4 and a molecular weight of 361.70 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
PubChem CID22070374
Molecular FormulaC15H11ClF3NO4
Molecular Weight361.70 g/mol
Exact Mass361.03
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
SMILESCCC(=O)OOc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C15H11ClF3NO4/c1-2-13(21)24-23-11-5-3-10(4-6-11)22-14-12(16)7-9(8-20-14)15(17,18)19/h3-8H,2H2,1H3
InChIKeyBMIRBMJRQFUGQX-UHFFFAOYSA-N
XLogP4.79
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.70
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
methoxymethyl 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 67846451
[4-[(3-chloro-5-fluoro-2-pyridinyl)oxy]-2-methylphenyl] propaneperoxoate
CID 150553712
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol
CID 139697363
3-chloro-5-(1,1-difluoroethyl)-2-(4-methylphenoxy)pyridine;propane
CID 143551154
ethyl 2-[1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrrolidin-2-yl]acetate
CID 123839977

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate (CID 22070374) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate is CCC(=O)OOc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate?
The InChIKey is BMIRBMJRQFUGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4/c1-2-13(21)24-23-11-5-3-10(4-6-11)22-14-12(16)7-9(8-20-14)15(17,18)19/h3-8H,2H2,1H3.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate has a molecular weight of 361.70 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate is sourced from PubChem (CID 22070374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).