3-bromo-2-(ethylaminomethyl)-4-fluorophenol

C9H11BrFNO — CID 137455332

IUPAC3-bromo-2-(ethylaminomethyl)-4-fluorophenol
SMILESCCNCc1c(O)ccc(F)c1Br
InChIInChI=1S/C9H11BrFNO/c1-2-12-5-6-8(13)4-3-7(11)9(6)10/h3-4,12-13H,2,5H2,1H3
InChIKeyBRCUJGZLMGUORG-UHFFFAOYSA-N
MW248.09 g/mol
LogP2.40
Rot. Bonds3

About 3-bromo-2-(ethylaminomethyl)-4-fluorophenol

3-bromo-2-(ethylaminomethyl)-4-fluorophenol (PubChem CID 137455332) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is 3-bromo-2-(ethylaminomethyl)-4-fluorophenol.

Molecular Properties

Compound Name3-bromo-2-(ethylaminomethyl)-4-fluorophenol
PubChem CID137455332
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name3-bromo-2-(ethylaminomethyl)-4-fluorophenol
SMILESCCNCc1c(O)ccc(F)c1Br
InChIInChI=1S/C9H11BrFNO/c1-2-12-5-6-8(13)4-3-7(11)9(6)10/h3-4,12-13H,2,5H2,1H3
InChIKeyBRCUJGZLMGUORG-UHFFFAOYSA-N
XLogP2.40
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-bromo-2-(ethylaminomethyl)-4-fluorophenol?
The IUPAC name of 3-bromo-2-(ethylaminomethyl)-4-fluorophenol (CID 137455332) is 3-bromo-2-(ethylaminomethyl)-4-fluorophenol.
What is the SMILES notation for 3-bromo-2-(ethylaminomethyl)-4-fluorophenol?
The canonical SMILES for 3-bromo-2-(ethylaminomethyl)-4-fluorophenol is CCNCc1c(O)ccc(F)c1Br.
What is the InChIKey of 3-bromo-2-(ethylaminomethyl)-4-fluorophenol?
The InChIKey is BRCUJGZLMGUORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-2-12-5-6-8(13)4-3-7(11)9(6)10/h3-4,12-13H,2,5H2,1H3.
What are the key properties of 3-bromo-2-(ethylaminomethyl)-4-fluorophenol?
3-bromo-2-(ethylaminomethyl)-4-fluorophenol has a molecular weight of 248.09 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(ethylaminomethyl)-4-fluorophenol is sourced from PubChem (CID 137455332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).