[3-(bromomethyl)-2-fluorophenyl]methanamine

C8H9BrFN — CID 122535915

IUPAC[3-(bromomethyl)-2-fluorophenyl]methanamine
SMILESNCc1cccc(CBr)c1F
InChIInChI=1S/C8H9BrFN/c9-4-6-2-1-3-7(5-11)8(6)10/h1-3H,4-5,11H2
InChIKeyJQTTXTIHLGMINY-UHFFFAOYSA-N
MW218.07 g/mol
LogP2.18
Rot. Bonds2

About [3-(bromomethyl)-2-fluorophenyl]methanamine

[3-(bromomethyl)-2-fluorophenyl]methanamine (PubChem CID 122535915) has the molecular formula C8H9BrFN and a molecular weight of 218.07 g/mol. Its IUPAC name is [3-(bromomethyl)-2-fluorophenyl]methanamine.

Molecular Properties

Compound Name[3-(bromomethyl)-2-fluorophenyl]methanamine
PubChem CID122535915
Molecular FormulaC8H9BrFN
Molecular Weight218.07 g/mol
Exact Mass216.99
IUPAC Name[3-(bromomethyl)-2-fluorophenyl]methanamine
SMILESNCc1cccc(CBr)c1F
InChIInChI=1S/C8H9BrFN/c9-4-6-2-1-3-7(5-11)8(6)10/h1-3H,4-5,11H2
InChIKeyJQTTXTIHLGMINY-UHFFFAOYSA-N
XLogP2.18
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(bromomethyl)-2-fluorophenyl]methanamine?
The IUPAC name of [3-(bromomethyl)-2-fluorophenyl]methanamine (CID 122535915) is [3-(bromomethyl)-2-fluorophenyl]methanamine.
What is the SMILES notation for [3-(bromomethyl)-2-fluorophenyl]methanamine?
The canonical SMILES for [3-(bromomethyl)-2-fluorophenyl]methanamine is NCc1cccc(CBr)c1F.
What is the InChIKey of [3-(bromomethyl)-2-fluorophenyl]methanamine?
The InChIKey is JQTTXTIHLGMINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrFN/c9-4-6-2-1-3-7(5-11)8(6)10/h1-3H,4-5,11H2.
What are the key properties of [3-(bromomethyl)-2-fluorophenyl]methanamine?
[3-(bromomethyl)-2-fluorophenyl]methanamine has a molecular weight of 218.07 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(bromomethyl)-2-fluorophenyl]methanamine is sourced from PubChem (CID 122535915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).