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

C13H6Cl2F3NO3 — CID 22047691

IUPAC[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H6Cl2F3NO3/c14-10-5-7(13(16,17)18)6-19-11(10)21-8-1-3-9(4-2-8)22-12(15)20/h1-6H
InChIKeyZLLAXPRGDIFXMK-UHFFFAOYSA-N
MW352.10 g/mol
LogP5.28
Rot. Bonds3

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

[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate (PubChem CID 22047691) has the molecular formula C13H6Cl2F3NO3 and a molecular weight of 352.10 g/mol. Its IUPAC name is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate.

Molecular Properties

Compound Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
PubChem CID22047691
Molecular FormulaC13H6Cl2F3NO3
Molecular Weight352.10 g/mol
Exact Mass350.97
IUPAC Name[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
SMILESO=C(Cl)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C13H6Cl2F3NO3/c14-10-5-7(13(16,17)18)6-19-11(10)21-8-1-3-9(4-2-8)22-12(15)20/h1-6H
InChIKeyZLLAXPRGDIFXMK-UHFFFAOYSA-N
XLogP5.28
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.10
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] propaneperoxoate
CID 22070374
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]sulfanylphenol
CID 139697363
cis-(1S,2R)-2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 51394297
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate
CID 3706522
trideuteriomethyl (2R)-2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 155817554
(E)-3-(4-chlorophenyl)-1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]prop-2-en-1-one
CID 6066661
(5R)-5-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]hexane-2,4-dione
CID 54039823
[4-(4-nitrophenoxy)phenyl] 2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]propanoate
CID 14498577

Frequently Asked Questions

What is the IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate?
The IUPAC name of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate (CID 22047691) is [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate.
What is the SMILES notation for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate?
The canonical SMILES for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate is O=C(Cl)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate?
The InChIKey is ZLLAXPRGDIFXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3NO3/c14-10-5-7(13(16,17)18)6-19-11(10)21-8-1-3-9(4-2-8)22-12(15)20/h1-6H.
What are the key properties of [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate?
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate has a molecular weight of 352.10 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate is sourced from PubChem (CID 22047691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).