2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol

C16H17F2NO2 — CID 111449320

IUPAC2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC(O)c2c(F)cccc2F)c1
InChIInChI=1S/C16H17F2NO2/c1-10-5-6-14(20)11(7-10)8-19-9-15(21)16-12(17)3-2-4-13(16)18/h2-7,15,19-21H,8-9H2,1H3
InChIKeyROOZJIJNWSJNTK-UHFFFAOYSA-N
MW293.31 g/mol
LogP2.80
Rot. Bonds5

About 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol

2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol (PubChem CID 111449320) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol.

Molecular Properties

Compound Name2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
PubChem CID111449320
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
SMILESCc1ccc(O)c(CNCC(O)c2c(F)cccc2F)c1
InChIInChI=1S/C16H17F2NO2/c1-10-5-6-14(20)11(7-10)8-19-9-15(21)16-12(17)3-2-4-13(16)18/h2-7,15,19-21H,8-9H2,1H3
InChIKeyROOZJIJNWSJNTK-UHFFFAOYSA-N
XLogP2.80
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111449316
2-[(2-hydroxy-5-methylphenyl)methylamino]ethane-1,1-diol
CID 101326279
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-hydroxy-5-methylbenzamide
CID 111451372
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111448950
1-(2,6-difluorophenyl)-2-[(2,5-difluorophenyl)methylamino]ethanol
CID 63794992
2-[[(2,4-difluorophenyl)methylamino]methyl]-4-methylphenol
CID 63325573
2-[[(2-hydroxy-2-thiophen-3-ylethyl)amino]methyl]-4-methylphenol
CID 103685227
2-[(2-hydroxypentylamino)methyl]-4-methylphenol
CID 111122866
2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol
CID 78960001
2-[(3-fluoroanilino)methyl]-4-methylphenol
CID 63323256
2-(2,2-difluoroethylamino)-1-(2,6-difluorophenyl)ethanol
CID 115406681
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol?
The IUPAC name of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol (CID 111449320) is 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol.
What is the SMILES notation for 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol?
The canonical SMILES for 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol is Cc1ccc(O)c(CNCC(O)c2c(F)cccc2F)c1.
What is the InChIKey of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol?
The InChIKey is ROOZJIJNWSJNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-10-5-6-14(20)11(7-10)8-19-9-15(21)16-12(17)3-2-4-13(16)18/h2-7,15,19-21H,8-9H2,1H3.
What are the key properties of 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol?
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol has a molecular weight of 293.31 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol is sourced from PubChem (CID 111449320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).