ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline

C12H17F3N2O — CID 144540263

IUPACethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline
SMILESCC.[H]/N=C(\C)c1cc(OC(F)(F)F)ccc1NC
InChIInChI=1S/C10H11F3N2O.C2H6/c1-6(14)8-5-7(16-10(11,12)13)3-4-9(8)15-2;1-2/h3-5,14-15H,1-2H3;1-2H3/b14-6+;
InChIKeyWBISEOLRRUEORP-JSSTZBRYSA-N
MW262.27 g/mol
LogP4.04
Rot. Bonds3

About ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline

ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline (PubChem CID 144540263) has the molecular formula C12H17F3N2O and a molecular weight of 262.27 g/mol. Its IUPAC name is ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound Nameethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline
PubChem CID144540263
Molecular FormulaC12H17F3N2O
Molecular Weight262.27 g/mol
Exact Mass262.13
IUPAC Nameethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline
SMILESCC.[H]/N=C(\C)c1cc(OC(F)(F)F)ccc1NC
InChIInChI=1S/C10H11F3N2O.C2H6/c1-6(14)8-5-7(16-10(11,12)13)3-4-9(8)15-2;1-2/h3-5,14-15H,1-2H3;1-2H3/b14-6+;
InChIKeyWBISEOLRRUEORP-JSSTZBRYSA-N
XLogP4.04
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline?
The IUPAC name of ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline (CID 144540263) is ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline is CC.[H]/N=C(\C)c1cc(OC(F)(F)F)ccc1NC.
What is the InChIKey of ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline?
The InChIKey is WBISEOLRRUEORP-JSSTZBRYSA-N. The full InChI is InChI=1S/C10H11F3N2O.C2H6/c1-6(14)8-5-7(16-10(11,12)13)3-4-9(8)15-2;1-2/h3-5,14-15H,1-2H3;1-2H3/b14-6+;.
What are the key properties of ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline?
ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline has a molecular weight of 262.27 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethanimidoyl-N-methyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 144540263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).