(3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine

C14H14BrFN2O2 — CID 155744369

IUPAC(3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine
SMILES[H]/N=C(\C)[C@H](CCF)Oc1ccc(Br)cc1-c1ccon1
InChIInChI=1S/C14H14BrFN2O2/c1-9(17)13(4-6-16)20-14-3-2-10(15)8-11(14)12-5-7-19-18-12/h2-3,5,7-8,13,17H,4,6H2,1H3/b17-9+/t13-/m0/s1
InChIKeyPVFSNSSWAXCYSP-YRUBURHZSA-N
MW341.18 g/mol
LogP4.25
Rot. Bonds6

About (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine

(3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine (PubChem CID 155744369) has the molecular formula C14H14BrFN2O2 and a molecular weight of 341.18 g/mol. Its IUPAC name is (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine.

Molecular Properties

Compound Name(3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine
PubChem CID155744369
Molecular FormulaC14H14BrFN2O2
Molecular Weight341.18 g/mol
Exact Mass340.02
IUPAC Name(3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine
SMILES[H]/N=C(\C)[C@H](CCF)Oc1ccc(Br)cc1-c1ccon1
InChIInChI=1S/C14H14BrFN2O2/c1-9(17)13(4-6-16)20-14-3-2-10(15)8-11(14)12-5-7-19-18-12/h2-3,5,7-8,13,17H,4,6H2,1H3/b17-9+/t13-/m0/s1
InChIKeyPVFSNSSWAXCYSP-YRUBURHZSA-N
XLogP4.25
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine?
The IUPAC name of (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine (CID 155744369) is (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine.
What is the SMILES notation for (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine?
The canonical SMILES for (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine is [H]/N=C(\C)[C@H](CCF)Oc1ccc(Br)cc1-c1ccon1.
What is the InChIKey of (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine?
The InChIKey is PVFSNSSWAXCYSP-YRUBURHZSA-N. The full InChI is InChI=1S/C14H14BrFN2O2/c1-9(17)13(4-6-16)20-14-3-2-10(15)8-11(14)12-5-7-19-18-12/h2-3,5,7-8,13,17H,4,6H2,1H3/b17-9+/t13-/m0/s1.
What are the key properties of (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine?
(3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine has a molecular weight of 341.18 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-bromo-2-(1,2-oxazol-3-yl)phenoxy]-5-fluoropentan-2-imine is sourced from PubChem (CID 155744369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).