N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide

C13H12F2N2O2S — CID 94866333

IUPACN'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide
SMILESN/C(=N\OCc1ccc(OC(F)F)cc1)c1cccs1
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)19-10-5-3-9(4-6-10)8-18-17-12(16)11-2-1-7-20-11/h1-7,13H,8H2,(H2,16,17)
InChIKeyBZZKZCUDJHVQJU-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.19
Rot. Bonds6

About N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide

N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide (PubChem CID 94866333) has the molecular formula C13H12F2N2O2S and a molecular weight of 298.31 g/mol. Its IUPAC name is N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide
PubChem CID94866333
Molecular FormulaC13H12F2N2O2S
Molecular Weight298.31 g/mol
Exact Mass298.06
IUPAC NameN'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide
SMILESN/C(=N\OCc1ccc(OC(F)F)cc1)c1cccs1
InChIInChI=1S/C13H12F2N2O2S/c14-13(15)19-10-5-3-9(4-6-10)8-18-17-12(16)11-2-1-7-20-11/h1-7,13H,8H2,(H2,16,17)
InChIKeyBZZKZCUDJHVQJU-UHFFFAOYSA-N
XLogP3.19
TPSA56.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide?
The IUPAC name of N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide (CID 94866333) is N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide.
What is the SMILES notation for N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide?
The canonical SMILES for N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide is N/C(=N\OCc1ccc(OC(F)F)cc1)c1cccs1.
What is the InChIKey of N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide?
The InChIKey is BZZKZCUDJHVQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N2O2S/c14-13(15)19-10-5-3-9(4-6-10)8-18-17-12(16)11-2-1-7-20-11/h1-7,13H,8H2,(H2,16,17).
What are the key properties of N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide?
N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide has a molecular weight of 298.31 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(difluoromethoxy)phenyl]methoxy]thiophene-2-carboximidamide is sourced from PubChem (CID 94866333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).