6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol

C8H9ClFNO2 — CID 84673739

IUPAC6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(CN)cc(Cl)c1F
InChIInChI=1S/C8H9ClFNO2/c1-13-8-6(10)5(9)2-4(3-11)7(8)12/h2,12H,3,11H2,1H3
InChIKeyKVRPRJGDBABNGC-UHFFFAOYSA-N
MW205.62 g/mol
LogP1.65
Rot. Bonds2

About 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol

6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol (PubChem CID 84673739) has the molecular formula C8H9ClFNO2 and a molecular weight of 205.62 g/mol. Its IUPAC name is 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol.

Molecular Properties

Compound Name6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol
PubChem CID84673739
Molecular FormulaC8H9ClFNO2
Molecular Weight205.62 g/mol
Exact Mass205.03
IUPAC Name6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol
SMILESCOc1c(O)c(CN)cc(Cl)c1F
InChIInChI=1S/C8H9ClFNO2/c1-13-8-6(10)5(9)2-4(3-11)7(8)12/h2,12H,3,11H2,1H3
InChIKeyKVRPRJGDBABNGC-UHFFFAOYSA-N
XLogP1.65
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.62
LogP ≤ 51.65
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-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol?
The IUPAC name of 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol (CID 84673739) is 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol.
What is the SMILES notation for 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol?
The canonical SMILES for 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol is COc1c(O)c(CN)cc(Cl)c1F.
What is the InChIKey of 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol?
The InChIKey is KVRPRJGDBABNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFNO2/c1-13-8-6(10)5(9)2-4(3-11)7(8)12/h2,12H,3,11H2,1H3.
What are the key properties of 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol?
6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol has a molecular weight of 205.62 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-chloro-3-fluoro-2-methoxyphenol is sourced from PubChem (CID 84673739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).