2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide

C14H19F3N2O2 — CID 155392006

IUPAC2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide
SMILESCCOC(OCC)/C(N)=N/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O2/c1-3-20-13(21-4-2)12(18)19-9-10-5-7-11(8-6-10)14(15,16)17/h5-8,13H,3-4,9H2,1-2H3,(H2,18,19)
InChIKeyIGGRHDCQFCZIIO-UHFFFAOYSA-N
MW304.31 g/mol
LogP2.96
Rot. Bonds7

About 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide

2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide (PubChem CID 155392006) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide.

Molecular Properties

Compound Name2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide
PubChem CID155392006
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide
SMILESCCOC(OCC)/C(N)=N/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H19F3N2O2/c1-3-20-13(21-4-2)12(18)19-9-10-5-7-11(8-6-10)14(15,16)17/h5-8,13H,3-4,9H2,1-2H3,(H2,18,19)
InChIKeyIGGRHDCQFCZIIO-UHFFFAOYSA-N
XLogP2.96
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide?
The IUPAC name of 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide (CID 155392006) is 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide.
What is the SMILES notation for 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide?
The canonical SMILES for 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide is CCOC(OCC)/C(N)=N/Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide?
The InChIKey is IGGRHDCQFCZIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-3-20-13(21-4-2)12(18)19-9-10-5-7-11(8-6-10)14(15,16)17/h5-8,13H,3-4,9H2,1-2H3,(H2,18,19).
What are the key properties of 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide?
2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide has a molecular weight of 304.31 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-N'-[[4-(trifluoromethyl)phenyl]methyl]ethanimidamide is sourced from PubChem (CID 155392006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).