4-[(3-ethynylanilino)methyl]-2,6-difluorophenol

C15H11F2NO — CID 79887180

IUPAC4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
SMILESC#Cc1cccc(NCc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C15H11F2NO/c1-2-10-4-3-5-12(6-10)18-9-11-7-13(16)15(19)14(17)8-11/h1,3-8,18-19H,9H2
InChIKeyBUBARGARXXPNLD-UHFFFAOYSA-N
MW259.25 g/mol
LogP3.26
Rot. Bonds3

About 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol

4-[(3-ethynylanilino)methyl]-2,6-difluorophenol (PubChem CID 79887180) has the molecular formula C15H11F2NO and a molecular weight of 259.25 g/mol. Its IUPAC name is 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
PubChem CID79887180
Molecular FormulaC15H11F2NO
Molecular Weight259.25 g/mol
Exact Mass259.08
IUPAC Name4-[(3-ethynylanilino)methyl]-2,6-difluorophenol
SMILESC#Cc1cccc(NCc2cc(F)c(O)c(F)c2)c1
InChIInChI=1S/C15H11F2NO/c1-2-10-4-3-5-12(6-10)18-9-11-7-13(16)15(19)14(17)8-11/h1,3-8,18-19H,9H2
InChIKeyBUBARGARXXPNLD-UHFFFAOYSA-N
XLogP3.26
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-difluoro-4-[[3-(hydroxymethyl)anilino]methyl]phenol
CID 79891427
3-ethynyl-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 104854412
2,6-difluoro-4-[(3-methylsulfanylanilino)methyl]phenol
CID 79831774
4-[(3-ethynylanilino)methyl]benzamide
CID 28564163
4-[(3-ethynylanilino)methyl]-3,5-difluorobenzonitrile
CID 107037418
2-[(3-ethynylanilino)methyl]-5-nitrosophenol
CID 142621586
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
3-[2-(3-ethynylanilino)ethyl]phenol
CID 175469340
3-[(3-ethynylanilino)methyl]-4-fluorobenzamide
CID 28564172
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-ethynylaniline
CID 43803944
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580

Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol (CID 79887180) is 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol is C#Cc1cccc(NCc2cc(F)c(O)c(F)c2)c1.
What is the InChIKey of 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol?
The InChIKey is BUBARGARXXPNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO/c1-2-10-4-3-5-12(6-10)18-9-11-7-13(16)15(19)14(17)8-11/h1,3-8,18-19H,9H2.
What are the key properties of 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol?
4-[(3-ethynylanilino)methyl]-2,6-difluorophenol has a molecular weight of 259.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethynylanilino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 79887180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).