(2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine

C9H11BrFNO — CID 67753319

IUPAC(2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine
SMILESC[C@H](N)COc1cc(F)ccc1Br
InChIInChI=1S/C9H11BrFNO/c1-6(12)5-13-9-4-7(11)2-3-8(9)10/h2-4,6H,5,12H2,1H3/t6-/m0/s1
InChIKeyJTXAGNZUUMTJSO-LURJTMIESA-N
MW248.09 g/mol
LogP2.31
Rot. Bonds3

About (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine

(2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine (PubChem CID 67753319) has the molecular formula C9H11BrFNO and a molecular weight of 248.09 g/mol. Its IUPAC name is (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine
PubChem CID67753319
Molecular FormulaC9H11BrFNO
Molecular Weight248.09 g/mol
Exact Mass247.00
IUPAC Name(2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine
SMILESC[C@H](N)COc1cc(F)ccc1Br
InChIInChI=1S/C9H11BrFNO/c1-6(12)5-13-9-4-7(11)2-3-8(9)10/h2-4,6H,5,12H2,1H3/t6-/m0/s1
InChIKeyJTXAGNZUUMTJSO-LURJTMIESA-N
XLogP2.31
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine?
The IUPAC name of (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine (CID 67753319) is (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine.
What is the SMILES notation for (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine?
The canonical SMILES for (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine is C[C@H](N)COc1cc(F)ccc1Br.
What is the InChIKey of (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine?
The InChIKey is JTXAGNZUUMTJSO-LURJTMIESA-N. The full InChI is InChI=1S/C9H11BrFNO/c1-6(12)5-13-9-4-7(11)2-3-8(9)10/h2-4,6H,5,12H2,1H3/t6-/m0/s1.
What are the key properties of (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine?
(2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine has a molecular weight of 248.09 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-bromo-5-fluorophenoxy)propan-2-amine is sourced from PubChem (CID 67753319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).