4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide

C11H10F6N2O2 — CID 106705056

IUPAC4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCOCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N2O2/c12-10(13,14)4-20-5-21-8-2-1-6(9(18)19)3-7(8)11(15,16)17/h1-3H,4-5H2,(H3,18,19)
InChIKeyYKXCHGTZACUHDV-UHFFFAOYSA-N
MW316.20 g/mol
LogP2.90
Rot. Bonds5

About 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide

4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide (PubChem CID 106705056) has the molecular formula C11H10F6N2O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide
PubChem CID106705056
Molecular FormulaC11H10F6N2O2
Molecular Weight316.20 g/mol
Exact Mass316.06
IUPAC Name4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCOCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F6N2O2/c12-10(13,14)4-20-5-21-8-2-1-6(9(18)19)3-7(8)11(15,16)17/h1-3H,4-5H2,(H3,18,19)
InChIKeyYKXCHGTZACUHDV-UHFFFAOYSA-N
XLogP2.90
TPSA68.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-ethoxyethoxy)-3-(trifluoromethyl)benzenecarboximidamide
CID 115468119
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
4-amino-3-(trifluoromethyl)benzenecarboximidamide
CID 130743439
4-(2,2,2-trifluoroethoxymethyl)benzenecarboximidamide
CID 24703974
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
4-[2-(4-ethylphenyl)ethynyl]-3-(trifluoromethyl)benzenecarboximidamide
CID 131981605
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]benzenecarboximidamide
CID 62966526
3-[methyl-[3-(2,2,2-trifluoroethoxy)propyl]amino]benzenecarboximidamide
CID 62971703
2-(trifluoromethyl)pyridine-4-carboximidamide
CID 119009176
4-chloro-2-(2,2,2-trifluoroethoxy)benzenecarboximidamide
CID 63093707

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The IUPAC name of 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide (CID 106705056) is 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide.
What is the SMILES notation for 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The canonical SMILES for 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCOCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
The InChIKey is YKXCHGTZACUHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O2/c12-10(13,14)4-20-5-21-8-2-1-6(9(18)19)3-7(8)11(15,16)17/h1-3H,4-5H2,(H3,18,19).
What are the key properties of 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide?
4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide has a molecular weight of 316.20 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethoxymethoxy)-3-(trifluoromethyl)benzenecarboximidamide is sourced from PubChem (CID 106705056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).