2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol

C15H15ClFNO2 — CID 115951574

IUPAC2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
SMILESCCOc1ccc(NCc2cccc(F)c2O)cc1Cl
InChIInChI=1S/C15H15ClFNO2/c1-2-20-14-7-6-11(8-12(14)16)18-9-10-4-3-5-13(17)15(10)19/h3-8,18-19H,2,9H2,1H3
InChIKeyPBKGMBIPUHUGSB-UHFFFAOYSA-N
MW295.74 g/mol
LogP4.20
Rot. Bonds5

About 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol

2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol (PubChem CID 115951574) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
PubChem CID115951574
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Name2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol
SMILESCCOc1ccc(NCc2cccc(F)c2O)cc1Cl
InChIInChI=1S/C15H15ClFNO2/c1-2-20-14-7-6-11(8-12(14)16)18-9-10-4-3-5-13(17)15(10)19/h3-8,18-19H,2,9H2,1H3
InChIKeyPBKGMBIPUHUGSB-UHFFFAOYSA-N
XLogP4.20
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.74
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-4-fluoroanilino)methyl]-6-ethoxyphenol
CID 107572598
N-[(3-chloro-2-fluorophenyl)methyl]-4-ethoxy-3-fluoroaniline
CID 114487683
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
2-chloro-6-[(3-fluoro-4-methoxyanilino)methyl]phenol
CID 112553741
2-chloro-4-[(2-ethoxyphenyl)methylamino]phenol
CID 107678736
2-chloro-4-[(3-fluoro-2-hydroxyphenyl)methylamino]benzamide
CID 115951437
3-[(5-chloro-2-ethoxyanilino)methyl]benzene-1,2-diol
CID 61319929
2-chloro-5-[(3-fluoro-2-hydroxyphenyl)methylamino]-N-methylbenzamide
CID 115951601
2-[(3-chloro-4-nitroanilino)methyl]-6-fluorophenol
CID 115951767
2-[(4-chloro-2,5-dimethoxyanilino)methyl]-6-fluorophenol
CID 115950931
4-chloro-N-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]aniline
CID 66542531
N-[(5-chloro-2-fluorophenyl)methyl]-3-ethoxy-4-methoxyaniline
CID 115761993

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol (CID 115951574) is 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol is CCOc1ccc(NCc2cccc(F)c2O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol?
The InChIKey is PBKGMBIPUHUGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-2-20-14-7-6-11(8-12(14)16)18-9-10-4-3-5-13(17)15(10)19/h3-8,18-19H,2,9H2,1H3.
What are the key properties of 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol?
2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol has a molecular weight of 295.74 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-ethoxyanilino)methyl]-6-fluorophenol is sourced from PubChem (CID 115951574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).