4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol

C16H17ClFNO2 — CID 62539246

IUPAC4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CNCc2ccc(F)c(Cl)c2)ccc1O
InChIInChI=1S/C16H17ClFNO2/c1-2-21-16-8-12(4-6-15(16)20)10-19-9-11-3-5-14(18)13(17)7-11/h3-8,19-20H,2,9-10H2,1H3
InChIKeyKNANEECTIFPOMD-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.87
Rot. Bonds6

About 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol

4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol (PubChem CID 62539246) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol.

Molecular Properties

Compound Name4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol
PubChem CID62539246
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol
SMILESCCOc1cc(CNCc2ccc(F)c(Cl)c2)ccc1O
InChIInChI=1S/C16H17ClFNO2/c1-2-21-16-8-12(4-6-15(16)20)10-19-9-11-3-5-14(18)13(17)7-11/h3-8,19-20H,2,9-10H2,1H3
InChIKeyKNANEECTIFPOMD-UHFFFAOYSA-N
XLogP3.87
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol?
The IUPAC name of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol (CID 62539246) is 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol.
What is the SMILES notation for 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol?
The canonical SMILES for 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol is CCOc1cc(CNCc2ccc(F)c(Cl)c2)ccc1O.
What is the InChIKey of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol?
The InChIKey is KNANEECTIFPOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-2-21-16-8-12(4-6-15(16)20)10-19-9-11-3-5-14(18)13(17)7-11/h3-8,19-20H,2,9-10H2,1H3.
What are the key properties of 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol?
4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol has a molecular weight of 309.77 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]-2-ethoxyphenol is sourced from PubChem (CID 62539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).