2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide

C13H18F2N2O3 — CID 162556705

IUPAC2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C(F)(F)Oc1ccc(N)cc1C
InChIInChI=1S/C13H18F2N2O3/c1-9-8-10(16)4-5-11(9)20-13(14,15)12(18)17-6-3-7-19-2/h4-5,8H,3,6-7,16H2,1-2H3,(H,17,18)
InChIKeyIHOASFNHPAVWKU-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.70
Rot. Bonds7

About 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide

2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide (PubChem CID 162556705) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide
PubChem CID162556705
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)C(F)(F)Oc1ccc(N)cc1C
InChIInChI=1S/C13H18F2N2O3/c1-9-8-10(16)4-5-11(9)20-13(14,15)12(18)17-6-3-7-19-2/h4-5,8H,3,6-7,16H2,1-2H3,(H,17,18)
InChIKeyIHOASFNHPAVWKU-UHFFFAOYSA-N
XLogP1.70
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide (CID 162556705) is 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide is COCCCNC(=O)C(F)(F)Oc1ccc(N)cc1C.
What is the InChIKey of 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide?
The InChIKey is IHOASFNHPAVWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-9-8-10(16)4-5-11(9)20-13(14,15)12(18)17-6-3-7-19-2/h4-5,8H,3,6-7,16H2,1-2H3,(H,17,18).
What are the key properties of 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide?
2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide has a molecular weight of 288.29 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylphenoxy)-2,2-difluoro-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 162556705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).