2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide

C12H16F3N3O — CID 102698430

IUPAC2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1NCC(C)OC
InChIInChI=1S/C12H16F3N3O/c1-7(19-2)6-18-10-4-3-8(12(13,14)15)5-9(10)11(16)17/h3-5,7,18H,6H2,1-2H3,(H3,16,17)
InChIKeyFRRZJAMJRFYALI-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.44
Rot. Bonds5

About 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide

2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide (PubChem CID 102698430) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide
PubChem CID102698430
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(C(F)(F)F)ccc1NCC(C)OC
InChIInChI=1S/C12H16F3N3O/c1-7(19-2)6-18-10-4-3-8(12(13,14)15)5-9(10)11(16)17/h3-5,7,18H,6H2,1-2H3,(H3,16,17)
InChIKeyFRRZJAMJRFYALI-UHFFFAOYSA-N
XLogP2.44
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.44
H-Bond Donors ≤ 53
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-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide (CID 102698430) is 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1cc(C(F)(F)F)ccc1NCC(C)OC.
What is the InChIKey of 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is FRRZJAMJRFYALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-7(19-2)6-18-10-4-3-8(12(13,14)15)5-9(10)11(16)17/h3-5,7,18H,6H2,1-2H3,(H3,16,17).
What are the key properties of 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide?
2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 275.27 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxypropylamino)-5-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 102698430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).