2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol

C16H17F2NO2 — CID 79831957

IUPAC2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
SMILESCc1cccc(OCCNCc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C16H17F2NO2/c1-11-3-2-4-13(7-11)21-6-5-19-10-12-8-14(17)16(20)15(18)9-12/h2-4,7-9,19-20H,5-6,10H2,1H3
InChIKeyVKCWEIGLJCLLQS-UHFFFAOYSA-N
MW293.31 g/mol
LogP3.15
Rot. Bonds6

About 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol

2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol (PubChem CID 79831957) has the molecular formula C16H17F2NO2 and a molecular weight of 293.31 g/mol. Its IUPAC name is 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
PubChem CID79831957
Molecular FormulaC16H17F2NO2
Molecular Weight293.31 g/mol
Exact Mass293.12
IUPAC Name2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
SMILESCc1cccc(OCCNCc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C16H17F2NO2/c1-11-3-2-4-13(7-11)21-6-5-19-10-12-8-14(17)16(20)15(18)9-12/h2-4,7-9,19-20H,5-6,10H2,1H3
InChIKeyVKCWEIGLJCLLQS-UHFFFAOYSA-N
XLogP3.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-fluorophenoxy)-N-[(3-methylphenyl)methyl]ethanamine
CID 39360189
2,6-difluoro-4-[[2-(3-methylphenyl)ethylamino]methyl]phenol
CID 79832467
N-[(2-chloro-3-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 115982826
N-[(3-chloro-4-methylphenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 106816722
N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 60659093
N-[(2-chloro-5-fluorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 102615600
N-[(2-fluorophenyl)methyl]-4-(3-methylphenoxy)butan-1-amine
CID 82097799
2-fluoro-6-hydroxy-N-[2-(3-methylphenoxy)ethyl]benzamide
CID 104916567
N-(1H-indol-5-ylmethyl)-2-(3-methylphenoxy)ethanamine
CID 102910510
N-[(2-bromo-5-chlorophenyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 66160166
N-[(6-bromo-2-pyridinyl)methyl]-2-(3-methylphenoxy)ethanamine
CID 112582261
N-[2-(3-methylphenoxy)ethyl]aniline
CID 54796212

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol?
The IUPAC name of 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol (CID 79831957) is 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol is Cc1cccc(OCCNCc2cc(F)c(O)c(F)c2)c1.
What is the InChIKey of 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol?
The InChIKey is VKCWEIGLJCLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO2/c1-11-3-2-4-13(7-11)21-6-5-19-10-12-8-14(17)16(20)15(18)9-12/h2-4,7-9,19-20H,5-6,10H2,1H3.
What are the key properties of 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol?
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol has a molecular weight of 293.31 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol is sourced from PubChem (CID 79831957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).