2-methoxy-4-(trifluoromethyl)benzenecarboximidate

C9H7F3NO2- — CID 154458446

IUPAC2-methoxy-4-(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\[O-])c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C9H8F3NO2/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H2,13,14)/p-1
InChIKeyIRRWUEIEUKDLDB-UHFFFAOYSA-M
MW218.15 g/mol
LogP1.40
Rot. Bonds2

About 2-methoxy-4-(trifluoromethyl)benzenecarboximidate

2-methoxy-4-(trifluoromethyl)benzenecarboximidate (PubChem CID 154458446) has the molecular formula C9H7F3NO2- and a molecular weight of 218.15 g/mol. Its IUPAC name is 2-methoxy-4-(trifluoromethyl)benzenecarboximidate.

Molecular Properties

Compound Name2-methoxy-4-(trifluoromethyl)benzenecarboximidate
PubChem CID154458446
Molecular FormulaC9H7F3NO2-
Molecular Weight218.15 g/mol
Exact Mass218.04
IUPAC Name2-methoxy-4-(trifluoromethyl)benzenecarboximidate
SMILES[H]/N=C(\[O-])c1ccc(C(F)(F)F)cc1OC
InChIInChI=1S/C9H8F3NO2/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H2,13,14)/p-1
InChIKeyIRRWUEIEUKDLDB-UHFFFAOYSA-M
XLogP1.40
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.15
LogP ≤ 51.40
H-Bond Donors ≤ 51
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

2-methoxy-4-(trifluoromethyl)benzoic acid
CID 3690873
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
2-methoxy-4-(trifluoromethyl)benzamide
CID 3788214
[2-methoxy-4-(trifluoromethyl)phenyl]-phenylmethanone
CID 82631409
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
4-methyl-2-(trifluoromethyl)benzenecarboximidate
CID 154300962
[2-methoxy-4-(trifluoromethyl)phenyl]phosphane
CID 151566843
N'-[(Z)-1-amino-1-[2-methoxy-4-(trifluoromethyl)phenyl]prop-1-en-2-yl]carbamimidoyl chloride
CID 170260176
N-(1-hydroxy-2-methylpropan-2-yl)-2-methoxy-4-(trifluoromethyl)benzamide
CID 66681124
2-bromo-2,2-difluoro-1-[2-methoxy-5-(trifluoromethyl)phenyl]ethanone
CID 146009299
2-amino-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 84706087
4-tert-butyl-2-methoxy-1-(trifluoromethyl)benzene
CID 70832667

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(trifluoromethyl)benzenecarboximidate?
The IUPAC name of 2-methoxy-4-(trifluoromethyl)benzenecarboximidate (CID 154458446) is 2-methoxy-4-(trifluoromethyl)benzenecarboximidate.
What is the SMILES notation for 2-methoxy-4-(trifluoromethyl)benzenecarboximidate?
The canonical SMILES for 2-methoxy-4-(trifluoromethyl)benzenecarboximidate is [H]/N=C(\[O-])c1ccc(C(F)(F)F)cc1OC.
What is the InChIKey of 2-methoxy-4-(trifluoromethyl)benzenecarboximidate?
The InChIKey is IRRWUEIEUKDLDB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H8F3NO2/c1-15-7-4-5(9(10,11)12)2-3-6(7)8(13)14/h2-4H,1H3,(H2,13,14)/p-1.
What are the key properties of 2-methoxy-4-(trifluoromethyl)benzenecarboximidate?
2-methoxy-4-(trifluoromethyl)benzenecarboximidate has a molecular weight of 218.15 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(trifluoromethyl)benzenecarboximidate is sourced from PubChem (CID 154458446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).