tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate

C15H20ClF3N2O5 — CID 171557911

IUPACtert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C15H20ClF3N2O5/c1-14(2,3)26-12(22)9-24-5-4-23-6-7-25-11-8-10(15(17,18)19)20-13(16)21-11/h8H,4-7,9H2,1-3H3
InChIKeyMDXHKCOUUUHCOF-UHFFFAOYSA-N
MW400.78 g/mol
LogP2.90
Rot. Bonds9

About tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate (PubChem CID 171557911) has the molecular formula C15H20ClF3N2O5 and a molecular weight of 400.78 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
PubChem CID171557911
Molecular FormulaC15H20ClF3N2O5
Molecular Weight400.78 g/mol
Exact Mass400.10
IUPAC Nametert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C15H20ClF3N2O5/c1-14(2,3)26-12(22)9-24-5-4-23-6-7-25-11-8-10(15(17,18)19)20-13(16)21-11/h8H,4-7,9H2,1-3H3
InChIKeyMDXHKCOUUUHCOF-UHFFFAOYSA-N
XLogP2.90
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid, [[6-methyl-2-(methylthio)-4-pyrimidinyl]oxy]-, methyl ester
CID 704438
2-Chloro-4-ethoxy-6-(trifluoromethyl)pyrimidine
CID 13925077
methyl (Z)-3-hydroxy-2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]prop-2-enoate
CID 17818250
2-Methyl-2-((6-(trifluoromethyl)pyrimidin-4-yl)oxy)propanoic acid
CID 22270642
4-Methyl-6-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-2-amine
CID 58257072
Methyl 2-(2-isopropoxy-6-trifluoromethylpyrimidine-4-yloxymethyl)-3-hydroxyacrylate
CID 69631142
Methyl 2-formyl-3-[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxypropanoate
CID 91567410
2-(Difluoromethoxy)-4-ethoxy-6-(trifluoromethyl)pyrimidine
CID 91806793
2-{[6-(Trifluoromethyl)pyrimidin-4-yl]oxy}acetic acid
CID 94077245
2-Chloro-4-propoxy-6-(trifluoromethyl)pyrimidine
CID 114562005
2-Chloro-4-cyclobutyloxy-6-(trifluoromethyl)pyrimidine
CID 114562083
4-Methyl-2,6-bis(2,2,2-trifluoroethoxy)pyrimidine
CID 122473474

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate (CID 171557911) is tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
The InChIKey is MDXHKCOUUUHCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O5/c1-14(2,3)26-12(22)9-24-5-4-23-6-7-25-11-8-10(15(17,18)19)20-13(16)21-11/h8H,4-7,9H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate has a molecular weight of 400.78 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyethoxy]ethoxy]acetate is sourced from PubChem (CID 171557911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).