3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide

C11H13F3N2O — CID 114483698

IUPAC3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCC(F)(F)F)c(C)c1
InChIInChI=1S/C11H13F3N2O/c1-7-4-8(10(15)16)2-3-9(7)5-17-6-11(12,13)14/h2-4H,5-6H2,1H3,(H3,15,16)
InChIKeyYWRGKLHRXDEWMA-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.36
Rot. Bonds4

About 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide

3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide (PubChem CID 114483698) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
PubChem CID114483698
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(COCC(F)(F)F)c(C)c1
InChIInChI=1S/C11H13F3N2O/c1-7-4-8(10(15)16)2-3-9(7)5-17-6-11(12,13)14/h2-4H,5-6H2,1H3,(H3,15,16)
InChIKeyYWRGKLHRXDEWMA-UHFFFAOYSA-N
XLogP2.36
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide?
The IUPAC name of 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide (CID 114483698) is 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide.
What is the SMILES notation for 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide?
The canonical SMILES for 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(COCC(F)(F)F)c(C)c1.
What is the InChIKey of 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide?
The InChIKey is YWRGKLHRXDEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-7-4-8(10(15)16)2-3-9(7)5-17-6-11(12,13)14/h2-4H,5-6H2,1H3,(H3,15,16).
What are the key properties of 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide?
3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide has a molecular weight of 246.23 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide is sourced from PubChem (CID 114483698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).