N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide

C13H13F4N5O2 — CID 66615456

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCOCCNc1nonc1/C(N)=N/c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F4N5O2/c1-23-5-4-19-12-10(21-24-22-12)11(18)20-7-2-3-9(14)8(6-7)13(15,16)17/h2-3,6H,4-5H2,1H3,(H2,18,20)(H,19,22)
InChIKeyOYTWFDBBRMFSEW-UHFFFAOYSA-N
MW347.27 g/mol
LogP2.32
Rot. Bonds6

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 66615456) has the molecular formula C13H13F4N5O2 and a molecular weight of 347.27 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
PubChem CID66615456
Molecular FormulaC13H13F4N5O2
Molecular Weight347.27 g/mol
Exact Mass347.10
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
SMILESCOCCNc1nonc1/C(N)=N/c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F4N5O2/c1-23-5-4-19-12-10(21-24-22-12)11(18)20-7-2-3-9(14)8(6-7)13(15,16)17/h2-3,6H,4-5H2,1H3,(H2,18,20)(H,19,22)
InChIKeyOYTWFDBBRMFSEW-UHFFFAOYSA-N
XLogP2.32
TPSA98.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide (CID 66615456) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide is COCCNc1nonc1/C(N)=N/c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is OYTWFDBBRMFSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4N5O2/c1-23-5-4-19-12-10(21-24-22-12)11(18)20-7-2-3-9(14)8(6-7)13(15,16)17/h2-3,6H,4-5H2,1H3,(H2,18,20)(H,19,22).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 347.27 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 66615456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).