2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide

C12H15F3N2O2 — CID 106791383

IUPAC2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCC(F)(F)F)cc1OC
InChIInChI=1S/C12H15F3N2O2/c1-18-10-6-8(2-3-9(10)11(16)17)7-19-5-4-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H3,16,17)
InChIKeySUFAYFXTUGMZTF-UHFFFAOYSA-N
MW276.26 g/mol
LogP2.45
Rot. Bonds6

About 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide

2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide (PubChem CID 106791383) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
PubChem CID106791383
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCCC(F)(F)F)cc1OC
InChIInChI=1S/C12H15F3N2O2/c1-18-10-6-8(2-3-9(10)11(16)17)7-19-5-4-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H3,16,17)
InChIKeySUFAYFXTUGMZTF-UHFFFAOYSA-N
XLogP2.45
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,2-difluoroethoxymethyl)-2-methoxybenzenecarboximidamide
CID 106791374
4-(2-cyclobutylethoxymethyl)-2-methoxybenzenecarboximidamide
CID 106202148
2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarbothioamide
CID 106789207
4-[(2-fluorophenyl)methoxymethyl]-2-methoxybenzenecarboximidamide
CID 106791330
N'-hydroxy-2-methoxy-4-(4,4,4-trifluorobutoxymethyl)benzenecarboximidamide
CID 106790455
4-[(4-bromophenoxy)methyl]-2-methoxybenzenecarboximidamide
CID 106791107
2-methoxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 106790768
2-methoxy-4-(methylsulfanylmethyl)benzenecarboximidamide
CID 106791936
2-methoxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 106790881
4-[(2,6-dimethylphenoxy)methyl]-2-methoxybenzenecarboximidamide
CID 106791185
4-[(2,4-dimethylphenoxy)methyl]-2-methoxybenzenecarboximidamide
CID 106791193
2-methoxy-4-(pentan-2-yloxymethyl)benzenecarboximidamide
CID 106791408

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
The IUPAC name of 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide (CID 106791383) is 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
The canonical SMILES for 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCCC(F)(F)F)cc1OC.
What is the InChIKey of 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
The InChIKey is SUFAYFXTUGMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-18-10-6-8(2-3-9(10)11(16)17)7-19-5-4-12(13,14)15/h2-3,6H,4-5,7H2,1H3,(H3,16,17).
What are the key properties of 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide?
2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide has a molecular weight of 276.26 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(3,3,3-trifluoropropoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 106791383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).