2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid

C23H23F3N2O5 — CID 71451903

IUPAC2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O3.C2HF3O2/c22-11-3-4-12-23-14-15-7-9-16(10-8-15)26-20-13-19(24)17-5-1-2-6-18(17)21(20)25;3-2(4,5)1(6)7/h1-2,5-10,13,23H,3-4,11-12,14,22H2;(H,6,7)
InChIKeyFRCOPJMSECLNEI-UHFFFAOYSA-N
MW464.44 g/mol
LogP3.49
Rot. Bonds8

About 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid

2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 71451903) has the molecular formula C23H23F3N2O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
PubChem CID71451903
Molecular FormulaC23H23F3N2O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid
SMILESNCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N2O3.C2HF3O2/c22-11-3-4-12-23-14-15-7-9-16(10-8-15)26-20-13-19(24)17-5-1-2-6-18(17)21(20)25;3-2(4,5)1(6)7/h1-2,5-10,13,23H,3-4,11-12,14,22H2;(H,6,7)
InChIKeyFRCOPJMSECLNEI-UHFFFAOYSA-N
XLogP3.49
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid (CID 71451903) is 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is NCCCCNCc1ccc(OC2=CC(=O)c3ccccc3C2=O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is FRCOPJMSECLNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3.C2HF3O2/c22-11-3-4-12-23-14-15-7-9-16(10-8-15)26-20-13-19(24)17-5-1-2-6-18(17)21(20)25;3-2(4,5)1(6)7/h1-2,5-10,13,23H,3-4,11-12,14,22H2;(H,6,7).
What are the key properties of 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid?
2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 464.44 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-aminobutylamino)methyl]phenoxy]naphthalene-1,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71451903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).