methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate

C16H17F6NO4 — CID 10179150

IUPACmethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate
SMILESCOC(=O)CN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H17F6NO4/c1-9(2)13(25)23(8-12(24)27-3)11-6-4-10(5-7-11)14(26,15(17,18)19)16(20,21)22/h4-7,9,26H,8H2,1-3H3
InChIKeyGOAZWYYUJKAEDS-UHFFFAOYSA-N
MW401.30 g/mol
LogP3.16
Rot. Bonds5

About methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate

methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate (PubChem CID 10179150) has the molecular formula C16H17F6NO4 and a molecular weight of 401.30 g/mol. Its IUPAC name is methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate
PubChem CID10179150
Molecular FormulaC16H17F6NO4
Molecular Weight401.30 g/mol
Exact Mass401.11
IUPAC Namemethyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate
SMILESCOC(=O)CN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C16H17F6NO4/c1-9(2)13(25)23(8-12(24)27-3)11-6-4-10(5-7-11)14(26,15(17,18)19)16(20,21)22/h4-7,9,26H,8H2,1-3H3
InChIKeyGOAZWYYUJKAEDS-UHFFFAOYSA-N
XLogP3.16
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]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)-N-(2-methylpropanoyl)anilino]acetate?
The IUPAC name of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate (CID 10179150) is methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate.
What is the SMILES notation for methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate?
The canonical SMILES for methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate is COC(=O)CN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate?
The InChIKey is GOAZWYYUJKAEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO4/c1-9(2)13(25)23(8-12(24)27-3)11-6-4-10(5-7-11)14(26,15(17,18)19)16(20,21)22/h4-7,9,26H,8H2,1-3H3.
What are the key properties of methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate?
methyl 2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-N-(2-methylpropanoyl)anilino]acetate has a molecular weight of 401.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 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)-N-(2-methylpropanoyl)anilino]acetate is sourced from PubChem (CID 10179150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).