methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate

C14H14Cl2F3NO4 — CID 56695645

IUPACmethyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate
SMILESCOC(=O)C(c1cc(Cl)c(O)c(Cl)c1)(N1CCOCC1)C(F)(F)F
InChIInChI=1S/C14H14Cl2F3NO4/c1-23-12(22)13(14(17,18)19,20-2-4-24-5-3-20)8-6-9(15)11(21)10(16)7-8/h6-7,21H,2-5H2,1H3
InChIKeyPFOPQXZGJAGVPU-UHFFFAOYSA-N
MW388.17 g/mol
LogP2.96
Rot. Bonds3

About methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate

methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate (PubChem CID 56695645) has the molecular formula C14H14Cl2F3NO4 and a molecular weight of 388.17 g/mol. Its IUPAC name is methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate
PubChem CID56695645
Molecular FormulaC14H14Cl2F3NO4
Molecular Weight388.17 g/mol
Exact Mass387.03
IUPAC Namemethyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate
SMILESCOC(=O)C(c1cc(Cl)c(O)c(Cl)c1)(N1CCOCC1)C(F)(F)F
InChIInChI=1S/C14H14Cl2F3NO4/c1-23-12(22)13(14(17,18)19,20-2-4-24-5-3-20)8-6-9(15)11(21)10(16)7-8/h6-7,21H,2-5H2,1H3
InChIKeyPFOPQXZGJAGVPU-UHFFFAOYSA-N
XLogP2.96
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.17
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate?
The IUPAC name of methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate (CID 56695645) is methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate.
What is the SMILES notation for methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate?
The canonical SMILES for methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate is COC(=O)C(c1cc(Cl)c(O)c(Cl)c1)(N1CCOCC1)C(F)(F)F.
What is the InChIKey of methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate?
The InChIKey is PFOPQXZGJAGVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO4/c1-23-12(22)13(14(17,18)19,20-2-4-24-5-3-20)8-6-9(15)11(21)10(16)7-8/h6-7,21H,2-5H2,1H3.
What are the key properties of methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate?
methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate has a molecular weight of 388.17 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3,5-dichloro-4-hydroxyphenyl)-3,3,3-trifluoro-2-morpholin-4-ylpropanoate is sourced from PubChem (CID 56695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).