2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol

C13H20FNO3 — CID 107694482

IUPAC2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol
SMILESCCOC(CNCc1cc(F)ccc1O)OCC
InChIInChI=1S/C13H20FNO3/c1-3-17-13(18-4-2)9-15-8-10-7-11(14)5-6-12(10)16/h5-7,13,15-16H,3-4,8-9H2,1-2H3
InChIKeyVCHFLZOGDGRBTO-UHFFFAOYSA-N
MW257.30 g/mol
LogP2.02
Rot. Bonds8

About 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol

2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol (PubChem CID 107694482) has the molecular formula C13H20FNO3 and a molecular weight of 257.30 g/mol. Its IUPAC name is 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol
PubChem CID107694482
Molecular FormulaC13H20FNO3
Molecular Weight257.30 g/mol
Exact Mass257.14
IUPAC Name2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol
SMILESCCOC(CNCc1cc(F)ccc1O)OCC
InChIInChI=1S/C13H20FNO3/c1-3-17-13(18-4-2)9-15-8-10-7-11(14)5-6-12(10)16/h5-7,13,15-16H,3-4,8-9H2,1-2H3
InChIKeyVCHFLZOGDGRBTO-UHFFFAOYSA-N
XLogP2.02
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,2-diethoxyethylamino)methyl]-4-methylphenol
CID 78960001
2,2-diethoxy-N-[(2-methoxyphenyl)methyl]ethanamine
CID 78910443
4-bromo-2-[(2-ethoxypropylamino)methyl]phenol
CID 115655656
4-fluoro-2-[[(2-methoxy-2-methylpropyl)amino]methyl]phenol
CID 103948900
4-fluoro-2-[(4-methylpentylamino)methyl]phenol
CID 103948054
4-fluoro-2-[(2,2,2-trifluoroethylamino)methyl]phenol
CID 91811726
2-[[(2-bromo-5-fluorophenyl)methylamino]methyl]-4-methylphenol
CID 63324433
N-[(2,3-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 10612980
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2,2-diethoxyethanamine
CID 78910427
2-[(3-aminopropylamino)methyl]-4-fluorophenol
CID 102672647
2-[[(1-ethylcyclopentyl)methylamino]methyl]-4-fluorophenol
CID 103949020
4-fluoro-2-[(3-methylsulfanylpropylamino)methyl]phenol
CID 103948827

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol?
The IUPAC name of 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol (CID 107694482) is 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol.
What is the SMILES notation for 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol?
The canonical SMILES for 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol is CCOC(CNCc1cc(F)ccc1O)OCC.
What is the InChIKey of 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol?
The InChIKey is VCHFLZOGDGRBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO3/c1-3-17-13(18-4-2)9-15-8-10-7-11(14)5-6-12(10)16/h5-7,13,15-16H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol?
2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol has a molecular weight of 257.30 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethoxyethylamino)methyl]-4-fluorophenol is sourced from PubChem (CID 107694482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).