2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol

C18H28F3NO3 — CID 166782186

IUPAC2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol
SMILESCNc1c(O)c(C)c(CCCCCCCCC(F)(F)F)c(O)c1OC
InChIInChI=1S/C18H28F3NO3/c1-12-13(16(24)17(25-3)14(22-2)15(12)23)10-8-6-4-5-7-9-11-18(19,20)21/h22-24H,4-11H2,1-3H3
InChIKeyZGRDTGPGJOAOBW-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.29
Rot. Bonds10

About 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol

2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol (PubChem CID 166782186) has the molecular formula C18H28F3NO3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol
PubChem CID166782186
Molecular FormulaC18H28F3NO3
Molecular Weight363.42 g/mol
Exact Mass363.20
IUPAC Name2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol
SMILESCNc1c(O)c(C)c(CCCCCCCCC(F)(F)F)c(O)c1OC
InChIInChI=1S/C18H28F3NO3/c1-12-13(16(24)17(25-3)14(22-2)15(12)23)10-8-6-4-5-7-9-11-18(19,20)21/h22-24H,4-11H2,1-3H3
InChIKeyZGRDTGPGJOAOBW-UHFFFAOYSA-N
XLogP5.29
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol?
The IUPAC name of 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol (CID 166782186) is 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol.
What is the SMILES notation for 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol?
The canonical SMILES for 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol is CNc1c(O)c(C)c(CCCCCCCCC(F)(F)F)c(O)c1OC.
What is the InChIKey of 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol?
The InChIKey is ZGRDTGPGJOAOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3NO3/c1-12-13(16(24)17(25-3)14(22-2)15(12)23)10-8-6-4-5-7-9-11-18(19,20)21/h22-24H,4-11H2,1-3H3.
What are the key properties of 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol?
2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol has a molecular weight of 363.42 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-methyl-3-(methylamino)-6-(9,9,9-trifluorononyl)benzene-1,4-diol is sourced from PubChem (CID 166782186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).