(1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine

C15H16BrFN2O — CID 129471767

IUPAC(1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine
SMILESFc1cc(Br)cc([C@H](CC2CC2)NCc2ccno2)c1
InChIInChI=1S/C15H16BrFN2O/c16-12-6-11(7-13(17)8-12)15(5-10-1-2-10)18-9-14-3-4-19-20-14/h3-4,6-8,10,15,18H,1-2,5,9H2/t15-/m0/s1
InChIKeyFLCUMKLSVBJCIL-HNNXBMFYSA-N
MW339.21 g/mol
LogP4.21
Rot. Bonds6

About (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine

(1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine (PubChem CID 129471767) has the molecular formula C15H16BrFN2O and a molecular weight of 339.21 g/mol. Its IUPAC name is (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine
PubChem CID129471767
Molecular FormulaC15H16BrFN2O
Molecular Weight339.21 g/mol
Exact Mass338.04
IUPAC Name(1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine
SMILESFc1cc(Br)cc([C@H](CC2CC2)NCc2ccno2)c1
InChIInChI=1S/C15H16BrFN2O/c16-12-6-11(7-13(17)8-12)15(5-10-1-2-10)18-9-14-3-4-19-20-14/h3-4,6-8,10,15,18H,1-2,5,9H2/t15-/m0/s1
InChIKeyFLCUMKLSVBJCIL-HNNXBMFYSA-N
XLogP4.21
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine?
The IUPAC name of (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine (CID 129471767) is (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine.
What is the SMILES notation for (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine?
The canonical SMILES for (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine is Fc1cc(Br)cc([C@H](CC2CC2)NCc2ccno2)c1.
What is the InChIKey of (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine?
The InChIKey is FLCUMKLSVBJCIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H16BrFN2O/c16-12-6-11(7-13(17)8-12)15(5-10-1-2-10)18-9-14-3-4-19-20-14/h3-4,6-8,10,15,18H,1-2,5,9H2/t15-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine?
(1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine has a molecular weight of 339.21 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-5-fluorophenyl)-2-cyclopropyl-N-(1,2-oxazol-5-ylmethyl)ethanamine is sourced from PubChem (CID 129471767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).