(1S)-1-(3-bromo-4-fluorophenyl)ethanamine

C8H9BrFN — CID 25324474

IUPAC(1S)-1-(3-bromo-4-fluorophenyl)ethanamine
SMILESC[C@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5H,11H2,1H3/t5-/m0/s1
InChIKeyGLMDQQAMANPGCU-YFKPBYRVSA-N
MW218.07 g/mol
LogP2.61
Rot. Bonds1

About (1S)-1-(3-bromo-4-fluorophenyl)ethanamine

(1S)-1-(3-bromo-4-fluorophenyl)ethanamine (PubChem CID 25324474) has the molecular formula C8H9BrFN and a molecular weight of 218.07 g/mol. Its IUPAC name is (1S)-1-(3-bromo-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-4-fluorophenyl)ethanamine
PubChem CID25324474
Molecular FormulaC8H9BrFN
Molecular Weight218.07 g/mol
Exact Mass216.99
IUPAC Name(1S)-1-(3-bromo-4-fluorophenyl)ethanamine
SMILESC[C@H](N)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5H,11H2,1H3/t5-/m0/s1
InChIKeyGLMDQQAMANPGCU-YFKPBYRVSA-N
XLogP2.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.07
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-4-fluorophenyl)ethanamine (CID 25324474) is (1S)-1-(3-bromo-4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-4-fluorophenyl)ethanamine is C[C@H](N)c1ccc(F)c(Br)c1.
What is the InChIKey of (1S)-1-(3-bromo-4-fluorophenyl)ethanamine?
The InChIKey is GLMDQQAMANPGCU-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H9BrFN/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5H,11H2,1H3/t5-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-4-fluorophenyl)ethanamine?
(1S)-1-(3-bromo-4-fluorophenyl)ethanamine has a molecular weight of 218.07 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-4-fluorophenyl)ethanamine is sourced from PubChem (CID 25324474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).