methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid

C18H15F3N2O4 — CID 162121636

IUPACmethanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid
SMILESCOc1ccc2oc(-c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2c1.[H]/N=C/N
InChIInChI=1S/C17H11F3O4.CH4N2/c1-23-11-6-7-13-12(8-11)14(16(21)22)15(24-13)9-2-4-10(5-3-9)17(18,19)20;2-1-3/h2-8H,1H3,(H,21,22);1H,(H3,2,3)
InChIKeyZHMHFWLAHKHGKC-UHFFFAOYSA-N
MW380.32 g/mol
LogP4.38
Rot. Bonds3

About methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid

methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid (PubChem CID 162121636) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Namemethanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid
PubChem CID162121636
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Namemethanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid
SMILESCOc1ccc2oc(-c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2c1.[H]/N=C/N
InChIInChI=1S/C17H11F3O4.CH4N2/c1-23-11-6-7-13-12(8-11)14(16(21)22)15(24-13)9-2-4-10(5-3-9)17(18,19)20;2-1-3/h2-8H,1H3,(H,21,22);1H,(H3,2,3)
InChIKeyZHMHFWLAHKHGKC-UHFFFAOYSA-N
XLogP4.38
TPSA109.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid (CID 162121636) is methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid is COc1ccc2oc(-c3ccc(C(F)(F)F)cc3)c(C(=O)O)c2c1.[H]/N=C/N.
What is the InChIKey of methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is ZHMHFWLAHKHGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O4.CH4N2/c1-23-11-6-7-13-12(8-11)14(16(21)22)15(24-13)9-2-4-10(5-3-9)17(18,19)20;2-1-3/h2-8H,1H3,(H,21,22);1H,(H3,2,3).
What are the key properties of methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid?
methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 380.32 g/mol, XLogP of 4.38, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanimidamide;5-methoxy-2-[4-(trifluoromethyl)phenyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 162121636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).