(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate

C15H13F3N2O4 — CID 70058828

IUPAC(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2ccc(OC)c(OC)c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c1-22-9-6-4-7-3-5-8(13(19)20)11(10(7)12(9)23-2)24-14(21)15(16,17)18/h3-6H,1-2H3,(H3,19,20)
InChIKeyVGQVNWQGHUZJLM-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.61
Rot. Bonds4

About (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate

(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate (PubChem CID 70058828) has the molecular formula C15H13F3N2O4 and a molecular weight of 342.27 g/mol. Its IUPAC name is (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate
PubChem CID70058828
Molecular FormulaC15H13F3N2O4
Molecular Weight342.27 g/mol
Exact Mass342.08
IUPAC Name(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2ccc(OC)c(OC)c2c1OC(=O)C(F)(F)F
InChIInChI=1S/C15H13F3N2O4/c1-22-9-6-4-7-3-5-8(13(19)20)11(10(7)12(9)23-2)24-14(21)15(16,17)18/h3-6H,1-2H3,(H3,19,20)
InChIKeyVGQVNWQGHUZJLM-UHFFFAOYSA-N
XLogP2.61
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate (CID 70058828) is (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc2ccc(OC)c(OC)c2c1OC(=O)C(F)(F)F.
What is the InChIKey of (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate?
The InChIKey is VGQVNWQGHUZJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O4/c1-22-9-6-4-7-3-5-8(13(19)20)11(10(7)12(9)23-2)24-14(21)15(16,17)18/h3-6H,1-2H3,(H3,19,20).
What are the key properties of (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate?
(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate has a molecular weight of 342.27 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 70058828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).