3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol

C21H20FNO3 — CID 141198947

IUPAC3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol
SMILESOc1cccc(Oc2ccc(CNCCOc3ccccc3)cc2F)c1
InChIInChI=1S/C21H20FNO3/c22-20-13-16(15-23-11-12-25-18-6-2-1-3-7-18)9-10-21(20)26-19-8-4-5-17(24)14-19/h1-10,13-14,23-24H,11-12,15H2
InChIKeyKBALUDFUPARBPH-UHFFFAOYSA-N
MW353.39 g/mol
LogP4.49
Rot. Bonds8

About 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol

3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol (PubChem CID 141198947) has the molecular formula C21H20FNO3 and a molecular weight of 353.39 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol.

Molecular Properties

Compound Name3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol
PubChem CID141198947
Molecular FormulaC21H20FNO3
Molecular Weight353.39 g/mol
Exact Mass353.14
IUPAC Name3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol
SMILESOc1cccc(Oc2ccc(CNCCOc3ccccc3)cc2F)c1
InChIInChI=1S/C21H20FNO3/c22-20-13-16(15-23-11-12-25-18-6-2-1-3-7-18)9-10-21(20)26-19-8-4-5-17(24)14-19/h1-10,13-14,23-24H,11-12,15H2
InChIKeyKBALUDFUPARBPH-UHFFFAOYSA-N
XLogP4.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 54.49
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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Related Compounds

2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methoxyethanamine
CID 63070975
N-[[4-(3-bromophenoxy)-3-fluorophenyl]methyl]ethanamine
CID 43283217
N-[[3-fluoro-4-(3-iodophenoxy)phenyl]methyl]ethanamine
CID 43283689
N-[(3-bromo-4-fluorophenyl)methyl]-3-phenoxypropan-1-amine
CID 60691659
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
2,6-difluoro-4-[[2-(3-methylphenoxy)ethylamino]methyl]phenol
CID 79831957
(3-fluoro-4-phenoxyphenyl)methanol
CID 28946102
N-[[4-(3-chlorophenoxy)-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 63552934
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
N-[(3-fluoro-4-phenoxyphenyl)methyl]propan-2-amine
CID 43283192
1-[4-(3-tert-butylphenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43283755

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol?
The IUPAC name of 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol (CID 141198947) is 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol.
What is the SMILES notation for 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol?
The canonical SMILES for 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol is Oc1cccc(Oc2ccc(CNCCOc3ccccc3)cc2F)c1.
What is the InChIKey of 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol?
The InChIKey is KBALUDFUPARBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3/c22-20-13-16(15-23-11-12-25-18-6-2-1-3-7-18)9-10-21(20)26-19-8-4-5-17(24)14-19/h1-10,13-14,23-24H,11-12,15H2.
What are the key properties of 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol?
3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol has a molecular weight of 353.39 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(2-phenoxyethylamino)methyl]phenoxy]phenol is sourced from PubChem (CID 141198947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).