methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate

C14H15F6NO3 — CID 23457921

IUPACmethyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(C(F)(F)C(N)(F)C(F)(F)F)cc1C
InChIInChI=1S/C14H15F6NO3/c1-7-4-9(12(15,16)13(17,21)14(18,19)20)5-8(2)11(7)24-6-10(22)23-3/h4-5H,6,21H2,1-3H3
InChIKeyAKRKUMKLQZARKF-UHFFFAOYSA-N
MW359.27 g/mol
LogP3.13
Rot. Bonds5

About methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate

methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate (PubChem CID 23457921) has the molecular formula C14H15F6NO3 and a molecular weight of 359.27 g/mol. Its IUPAC name is methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate
PubChem CID23457921
Molecular FormulaC14H15F6NO3
Molecular Weight359.27 g/mol
Exact Mass359.10
IUPAC Namemethyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate
SMILESCOC(=O)COc1c(C)cc(C(F)(F)C(N)(F)C(F)(F)F)cc1C
InChIInChI=1S/C14H15F6NO3/c1-7-4-9(12(15,16)13(17,21)14(18,19)20)5-8(2)11(7)24-6-10(22)23-3/h4-5H,6,21H2,1-3H3
InChIKeyAKRKUMKLQZARKF-UHFFFAOYSA-N
XLogP3.13
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate (CID 23457921) is methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate is COC(=O)COc1c(C)cc(C(F)(F)C(N)(F)C(F)(F)F)cc1C.
What is the InChIKey of methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate?
The InChIKey is AKRKUMKLQZARKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F6NO3/c1-7-4-9(12(15,16)13(17,21)14(18,19)20)5-8(2)11(7)24-6-10(22)23-3/h4-5H,6,21H2,1-3H3.
What are the key properties of methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate?
methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate has a molecular weight of 359.27 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-amino-1,1,2,3,3,3-hexafluoropropyl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 23457921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).