3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide

C13H18F3N3O — CID 103370622

IUPAC3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN(C)Cc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-19(8-10(12(17)18)13(14,15)16)7-9-5-3-4-6-11(9)20-2/h3-6,10H,7-8H2,1-2H3,(H3,17,18)
InChIKeyYUPICXATWFODFO-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.24
Rot. Bonds6

About 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide

3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide (PubChem CID 103370622) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide
PubChem CID103370622
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN(C)Cc1ccccc1OC)C(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-19(8-10(12(17)18)13(14,15)16)7-9-5-3-4-6-11(9)20-2/h3-6,10H,7-8H2,1-2H3,(H3,17,18)
InChIKeyYUPICXATWFODFO-UHFFFAOYSA-N
XLogP2.24
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
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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Related Compounds

3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanethioamide
CID 103368583
3,3,3-trifluoro-2-[(N-methylanilino)methyl]propanimidamide
CID 103370527
3,3,3-trifluoro-2-[(3-methoxy-N-methylanilino)methyl]propanimidamide
CID 103370690
3,3,3-trifluoro-2-[[methyl(2-pyridin-2-ylethyl)amino]methyl]propanimidamide
CID 103370556
3,3,3-trifluoro-2-[[3-methoxypropyl(methyl)amino]methyl]propanimidamide
CID 103370722
2-[1-(2-methoxyphenyl)propan-2-yl-methylamino]butanimidamide
CID 65488377
3-[(2-methoxyphenyl)methyl-methylamino]propanamide
CID 27095531
2-[[1-(2-chlorophenyl)ethyl-methylamino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370719
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]-N-methylethanamine
CID 63619044
3,3,3-trifluoro-2-[(3-fluoro-N-methylanilino)methyl]propanimidamide
CID 103370699
1-(4-fluorophenoxy)-3-[(2-methoxyphenyl)methyl-methylamino]propan-2-ol
CID 110877418
2-[(2-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115882414

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide (CID 103370622) is 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide is [H]/N=C(\N)C(CN(C)Cc1ccccc1OC)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide?
The InChIKey is YUPICXATWFODFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-19(8-10(12(17)18)13(14,15)16)7-9-5-3-4-6-11(9)20-2/h3-6,10H,7-8H2,1-2H3,(H3,17,18).
What are the key properties of 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide?
3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide has a molecular weight of 289.30 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[(2-methoxyphenyl)methyl-methylamino]methyl]propanimidamide is sourced from PubChem (CID 103370622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).