3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol

C20H24F4N2O2 — CID 167893226

IUPAC3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol
SMILESCN(CCCCN(C)Cc1c(F)ccc(O)c1F)Cc1c(F)ccc(O)c1F
InChIInChI=1S/C20H24F4N2O2/c1-25(11-13-15(21)5-7-17(27)19(13)23)9-3-4-10-26(2)12-14-16(22)6-8-18(28)20(14)24/h5-8,27-28H,3-4,9-12H2,1-2H3
InChIKeyYCJQCOOYBBDDPO-UHFFFAOYSA-N
MW400.42 g/mol
LogP4.00
Rot. Bonds9

About 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol

3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol (PubChem CID 167893226) has the molecular formula C20H24F4N2O2 and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol.

Molecular Properties

Compound Name3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol
PubChem CID167893226
Molecular FormulaC20H24F4N2O2
Molecular Weight400.42 g/mol
Exact Mass400.18
IUPAC Name3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol
SMILESCN(CCCCN(C)Cc1c(F)ccc(O)c1F)Cc1c(F)ccc(O)c1F
InChIInChI=1S/C20H24F4N2O2/c1-25(11-13-15(21)5-7-17(27)19(13)23)9-3-4-10-26(2)12-14-16(22)6-8-18(28)20(14)24/h5-8,27-28H,3-4,9-12H2,1-2H3
InChIKeyYCJQCOOYBBDDPO-UHFFFAOYSA-N
XLogP4.00
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol?
The IUPAC name of 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol (CID 167893226) is 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol.
What is the SMILES notation for 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol?
The canonical SMILES for 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol is CN(CCCCN(C)Cc1c(F)ccc(O)c1F)Cc1c(F)ccc(O)c1F.
What is the InChIKey of 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol?
The InChIKey is YCJQCOOYBBDDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F4N2O2/c1-25(11-13-15(21)5-7-17(27)19(13)23)9-3-4-10-26(2)12-14-16(22)6-8-18(28)20(14)24/h5-8,27-28H,3-4,9-12H2,1-2H3.
What are the key properties of 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol?
3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol has a molecular weight of 400.42 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2,6-difluoro-3-hydroxyphenyl)methyl-methylamino]butyl-methylamino]methyl]-2,4-difluorophenol is sourced from PubChem (CID 167893226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).