2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol

C15H15ClFNO2 — CID 784004

IUPAC2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C15H15ClFNO2/c1-2-20-14-5-3-4-10(15(14)19)9-18-11-6-7-13(17)12(16)8-11/h3-8,18-19H,2,9H2,1H3
InChIKeyLARMIGGWLUAVRY-UHFFFAOYSA-N
MW295.74 g/mol
LogP4.20
Rot. Bonds5

About 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol

2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol (PubChem CID 784004) has the molecular formula C15H15ClFNO2 and a molecular weight of 295.74 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol
PubChem CID784004
Molecular FormulaC15H15ClFNO2
Molecular Weight295.74 g/mol
Exact Mass295.08
IUPAC Name2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O
InChIInChI=1S/C15H15ClFNO2/c1-2-20-14-5-3-4-10(15(14)19)9-18-11-6-7-13(17)12(16)8-11/h3-8,18-19H,2,9H2,1H3
InChIKeyLARMIGGWLUAVRY-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'}

Analyze 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
The IUPAC name of 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol (CID 784004) is 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol is CCOc1cccc(CNc2ccc(F)c(Cl)c2)c1O.
What is the InChIKey of 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
The InChIKey is LARMIGGWLUAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2/c1-2-20-14-5-3-4-10(15(14)19)9-18-11-6-7-13(17)12(16)8-11/h3-8,18-19H,2,9H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol?
2-[(3-chloro-4-fluoroanilino)methyl]-6-ethoxyphenol 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-fluoroanilino)methyl]-6-ethoxyphenol is sourced from PubChem (CID 784004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).