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

C20H10ClF6NO3 — CID 3706522

IUPAC[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H10ClF6NO3/c21-16-8-13(20(25,26)27)10-28-17(16)30-14-5-2-6-15(9-14)31-18(29)11-3-1-4-12(7-11)19(22,23)24/h1-10H
InChIKeyAMKPSJKXOFTARD-UHFFFAOYSA-N
MW461.75 g/mol
LogP6.78
Rot. Bonds4

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

[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate (PubChem CID 3706522) has the molecular formula C20H10ClF6NO3 and a molecular weight of 461.75 g/mol. Its IUPAC name is [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate
PubChem CID3706522
Molecular FormulaC20H10ClF6NO3
Molecular Weight461.75 g/mol
Exact Mass461.03
IUPAC Name[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate
SMILESO=C(Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H10ClF6NO3/c21-16-8-13(20(25,26)27)10-28-17(16)30-14-5-2-6-15(9-14)31-18(29)11-3-1-4-12(7-11)19(22,23)24/h1-10H
InChIKeyAMKPSJKXOFTARD-UHFFFAOYSA-N
XLogP6.78
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.75
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
(E)-1-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-3-(dimethylamino)prop-2-en-1-one
CID 1485961
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] carbonochloridate
CID 22047691
2-chloro-5-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 176902739
1-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanone
CID 2735828
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
5-amino-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 81446828
2-[3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoyl]oxyethyl 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 14403310
amino 3-[2-chloro-4-(trifluoromethyl)phenoxy]benzoate
CID 70515964
2-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]acetamide
CID 173117551
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073

Frequently Asked Questions

What is the IUPAC name of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate (CID 3706522) is [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate is O=C(Oc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate?
The InChIKey is AMKPSJKXOFTARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10ClF6NO3/c21-16-8-13(20(25,26)27)10-28-17(16)30-14-5-2-6-15(9-14)31-18(29)11-3-1-4-12(7-11)19(22,23)24/h1-10H.
What are the key properties of [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate?
[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate has a molecular weight of 461.75 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3706522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).