methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate

C14H15F6NO4 — CID 1272306

IUPACmethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate
SMILESCOC(=O)CNc1cc(C)c(C(O)(C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C14H15F6NO4/c1-7-4-9(21-6-11(22)25-3)10(24-2)5-8(7)12(23,13(15,16)17)14(18,19)20/h4-5,21,23H,6H2,1-3H3
InChIKeyDDESDMCKHNGMLP-UHFFFAOYSA-N
MW375.27 g/mol
LogP2.90
Rot. Bonds5

About methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate

methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate (PubChem CID 1272306) has the molecular formula C14H15F6NO4 and a molecular weight of 375.27 g/mol. Its IUPAC name is methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate
PubChem CID1272306
Molecular FormulaC14H15F6NO4
Molecular Weight375.27 g/mol
Exact Mass375.09
IUPAC Namemethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate
SMILESCOC(=O)CNc1cc(C)c(C(O)(C(F)(F)F)C(F)(F)F)cc1OC
InChIInChI=1S/C14H15F6NO4/c1-7-4-9(21-6-11(22)25-3)10(24-2)5-8(7)12(23,13(15,16)17)14(18,19)20/h4-5,21,23H,6H2,1-3H3
InChIKeyDDESDMCKHNGMLP-UHFFFAOYSA-N
XLogP2.90
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate?
The IUPAC name of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate (CID 1272306) is methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate.
What is the SMILES notation for methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate?
The canonical SMILES for methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate is COC(=O)CNc1cc(C)c(C(O)(C(F)(F)F)C(F)(F)F)cc1OC.
What is the InChIKey of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate?
The InChIKey is DDESDMCKHNGMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO4/c1-7-4-9(21-6-11(22)25-3)10(24-2)5-8(7)12(23,13(15,16)17)14(18,19)20/h4-5,21,23H,6H2,1-3H3.
What are the key properties of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate?
methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate has a molecular weight of 375.27 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-methoxy-5-methylanilino]acetate is sourced from PubChem (CID 1272306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).