6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol

C9H11ClFNO2 — CID 84685231

IUPAC6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(C(C)N)cc(Cl)c1F
InChIInChI=1S/C9H11ClFNO2/c1-4(12)5-3-6(10)7(11)9(14-2)8(5)13/h3-4,13H,12H2,1-2H3
InChIKeyUYRPGUQWNWHUSZ-UHFFFAOYSA-N
MW219.64 g/mol
LogP2.21
Rot. Bonds2

About 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol

6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol (PubChem CID 84685231) has the molecular formula C9H11ClFNO2 and a molecular weight of 219.64 g/mol. Its IUPAC name is 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol.

Molecular Properties

Compound Name6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol
PubChem CID84685231
Molecular FormulaC9H11ClFNO2
Molecular Weight219.64 g/mol
Exact Mass219.05
IUPAC Name6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(C(C)N)cc(Cl)c1F
InChIInChI=1S/C9H11ClFNO2/c1-4(12)5-3-6(10)7(11)9(14-2)8(5)13/h3-4,13H,12H2,1-2H3
InChIKeyUYRPGUQWNWHUSZ-UHFFFAOYSA-N
XLogP2.21
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.64
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol?
The IUPAC name of 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol (CID 84685231) is 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol.
What is the SMILES notation for 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol?
The canonical SMILES for 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol is COc1c(O)c(C(C)N)cc(Cl)c1F.
What is the InChIKey of 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol?
The InChIKey is UYRPGUQWNWHUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFNO2/c1-4(12)5-3-6(10)7(11)9(14-2)8(5)13/h3-4,13H,12H2,1-2H3.
What are the key properties of 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol?
6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol has a molecular weight of 219.64 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-aminoethyl)-4-chloro-3-fluoro-2-methoxyphenol is sourced from PubChem (CID 84685231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).