N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline

C11H13F3N2O — CID 123530319

IUPACN-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline
SMILES[H]/N=C(\CC)c1cc(OC(F)(F)F)ccc1NC
InChIInChI=1S/C11H13F3N2O/c1-3-9(15)8-6-7(17-11(12,13)14)4-5-10(8)16-2/h4-6,15-16H,3H2,1-2H3/b15-9+
InChIKeyPUJKVYLQAXAAEZ-OQLLNIDSSA-N
MW246.23 g/mol
LogP3.40
Rot. Bonds4

About N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline

N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline (PubChem CID 123530319) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline.

Molecular Properties

Compound NameN-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline
PubChem CID123530319
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC NameN-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline
SMILES[H]/N=C(\CC)c1cc(OC(F)(F)F)ccc1NC
InChIInChI=1S/C11H13F3N2O/c1-3-9(15)8-6-7(17-11(12,13)14)4-5-10(8)16-2/h4-6,15-16H,3H2,1-2H3/b15-9+
InChIKeyPUJKVYLQAXAAEZ-OQLLNIDSSA-N
XLogP3.40
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.40
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 N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline?
The IUPAC name of N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline (CID 123530319) is N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline.
What is the SMILES notation for N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline?
The canonical SMILES for N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline is [H]/N=C(\CC)c1cc(OC(F)(F)F)ccc1NC.
What is the InChIKey of N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline?
The InChIKey is PUJKVYLQAXAAEZ-OQLLNIDSSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-3-9(15)8-6-7(17-11(12,13)14)4-5-10(8)16-2/h4-6,15-16H,3H2,1-2H3/b15-9+.
What are the key properties of N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline?
N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline has a molecular weight of 246.23 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-propanimidoyl-4-(trifluoromethoxy)aniline is sourced from PubChem (CID 123530319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).