2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide

C12H15F3N2O2 — CID 103371040

IUPAC2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cccc(OCC)c1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-2-18-8-4-3-5-9(6-8)19-7-10(11(16)17)12(13,14)15/h3-6,10H,2,7H2,1H3,(H3,16,17)
InChIKeyBNZBANKTPYPVNR-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.58
Rot. Bonds6

About 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide

2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide (PubChem CID 103371040) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide.

Molecular Properties

Compound Name2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
PubChem CID103371040
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide
SMILES[H]/N=C(\N)C(COc1cccc(OCC)c1)C(F)(F)F
InChIInChI=1S/C12H15F3N2O2/c1-2-18-8-4-3-5-9(6-8)19-7-10(11(16)17)12(13,14)15/h3-6,10H,2,7H2,1H3,(H3,16,17)
InChIKeyBNZBANKTPYPVNR-UHFFFAOYSA-N
XLogP2.58
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The IUPAC name of 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide (CID 103371040) is 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide.
What is the SMILES notation for 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The canonical SMILES for 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide is [H]/N=C(\N)C(COc1cccc(OCC)c1)C(F)(F)F.
What is the InChIKey of 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
The InChIKey is BNZBANKTPYPVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-18-8-4-3-5-9(6-8)19-7-10(11(16)17)12(13,14)15/h3-6,10H,2,7H2,1H3,(H3,16,17).
What are the key properties of 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide?
2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide has a molecular weight of 276.26 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxyphenoxy)methyl]-3,3,3-trifluoropropanimidamide is sourced from PubChem (CID 103371040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).