6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid

C22H19F3N2O3 — CID 70208217

IUPAC6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(/C=C/c3cccc(CO)c3)ccc2c1
InChIInChI=1S/C20H18N2O.C2HF3O2/c21-20(22)19-9-8-17-11-15(6-7-18(17)12-19)5-4-14-2-1-3-16(10-14)13-23;3-2(4,5)1(6)7/h1-12,23H,13H2,(H3,21,22);(H,6,7)/b5-4+;
InChIKeyOLFSJEUQPANDIQ-FXRZFVDSSA-N
MW416.40 g/mol
LogP4.42
Rot. Bonds4

About 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid

6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 70208217) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID70208217
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(/C=C/c3cccc(CO)c3)ccc2c1
InChIInChI=1S/C20H18N2O.C2HF3O2/c21-20(22)19-9-8-17-11-15(6-7-18(17)12-19)5-4-14-2-1-3-16(10-14)13-23;3-2(4,5)1(6)7/h1-12,23H,13H2,(H3,21,22);(H,6,7)/b5-4+;
InChIKeyOLFSJEUQPANDIQ-FXRZFVDSSA-N
XLogP4.42
TPSA107.40 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid (CID 70208217) is 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc2cc(/C=C/c3cccc(CO)c3)ccc2c1.
What is the InChIKey of 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is OLFSJEUQPANDIQ-FXRZFVDSSA-N. The full InChI is InChI=1S/C20H18N2O.C2HF3O2/c21-20(22)19-9-8-17-11-15(6-7-18(17)12-19)5-4-14-2-1-3-16(10-14)13-23;3-2(4,5)1(6)7/h1-12,23H,13H2,(H3,21,22);(H,6,7)/b5-4+;.
What are the key properties of 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid?
6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 416.40 g/mol, XLogP of 4.42, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[3-(hydroxymethyl)phenyl]ethenyl]naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70208217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).