2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide

C12H16F3N3 — CID 81278791

IUPAC2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCC(F)(F)F)cc1C
InChIInChI=1S/C12H16F3N3/c1-8-7-9(3-4-10(8)11(16)17)18(2)6-5-12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H3,16,17)
InChIKeyDAVMUSISCXOGLI-UHFFFAOYSA-N
MW259.27 g/mol
LogP2.67
Rot. Bonds4

About 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide

2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide (PubChem CID 81278791) has the molecular formula C12H16F3N3 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
PubChem CID81278791
Molecular FormulaC12H16F3N3
Molecular Weight259.27 g/mol
Exact Mass259.13
IUPAC Name2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCC(F)(F)F)cc1C
InChIInChI=1S/C12H16F3N3/c1-8-7-9(3-4-10(8)11(16)17)18(2)6-5-12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H3,16,17)
InChIKeyDAVMUSISCXOGLI-UHFFFAOYSA-N
XLogP2.67
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 52.67
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'}

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Related Compounds

4-[3-methoxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
CID 81279372
2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 81278369
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
2-[methyl(3,3,3-trifluoropropyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875005
2-methyl-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 81279169
4-[(4-methoxyphenyl)methyl-methylamino]-2-methylbenzenecarboximidamide
CID 81270232
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
CID 81279443
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 62948368
2-chloro-4-[methyl(propyl)amino]benzenecarboximidamide
CID 62947859
2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide
CID 107550563
4-N-methyl-4-N-(3,3,3-trifluoropropyl)benzene-1,4-diamine
CID 64566301
2-chloro-4-[3-hydroxybutyl(methyl)amino]benzenecarboximidamide
CID 113499629

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
The IUPAC name of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide (CID 81278791) is 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCC(F)(F)F)cc1C.
What is the InChIKey of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
The InChIKey is DAVMUSISCXOGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-8-7-9(3-4-10(8)11(16)17)18(2)6-5-12(13,14)15/h3-4,7H,5-6H2,1-2H3,(H3,16,17).
What are the key properties of 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide?
2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide has a molecular weight of 259.27 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide is sourced from PubChem (CID 81278791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).