4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide

C13H18F3N3 — CID 43138677

IUPAC4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCCC)cc1C(F)(F)F
InChIInChI=1S/C13H18F3N3/c1-3-4-7-19(2)9-5-6-10(12(17)18)11(8-9)13(14,15)16/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18)
InChIKeyLGRGLAGSNLBNRD-UHFFFAOYSA-N
MW273.30 g/mol
LogP3.23
Rot. Bonds5

About 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide

4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide (PubChem CID 43138677) has the molecular formula C13H18F3N3 and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
PubChem CID43138677
Molecular FormulaC13H18F3N3
Molecular Weight273.30 g/mol
Exact Mass273.15
IUPAC Name4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCCC)cc1C(F)(F)F
InChIInChI=1S/C13H18F3N3/c1-3-4-7-19(2)9-5-6-10(12(17)18)11(8-9)13(14,15)16/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18)
InChIKeyLGRGLAGSNLBNRD-UHFFFAOYSA-N
XLogP3.23
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide (CID 43138677) is 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCCC)cc1C(F)(F)F.
What is the InChIKey of 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is LGRGLAGSNLBNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3/c1-3-4-7-19(2)9-5-6-10(12(17)18)11(8-9)13(14,15)16/h5-6,8H,3-4,7H2,1-2H3,(H3,17,18).
What are the key properties of 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide?
4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 273.30 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl(methyl)amino]-2-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 43138677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).