N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine

C13H13BrFN3O2 — CID 99820637

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(Br)cc1CNc1nnc([C@@H]2CCCO2)o1
InChIInChI=1S/C13H13BrFN3O2/c14-9-3-4-10(15)8(6-9)7-16-13-18-17-12(20-13)11-2-1-5-19-11/h3-4,6,11H,1-2,5,7H2,(H,16,18)/t11-/m0/s1
InChIKeyRBPBCAORGAVBNR-NSHDSACASA-N
MW342.17 g/mol
LogP3.43
Rot. Bonds4

About N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine

N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine (PubChem CID 99820637) has the molecular formula C13H13BrFN3O2 and a molecular weight of 342.17 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
PubChem CID99820637
Molecular FormulaC13H13BrFN3O2
Molecular Weight342.17 g/mol
Exact Mass341.02
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine
SMILESFc1ccc(Br)cc1CNc1nnc([C@@H]2CCCO2)o1
InChIInChI=1S/C13H13BrFN3O2/c14-9-3-4-10(15)8(6-9)7-16-13-18-17-12(20-13)11-2-1-5-19-11/h3-4,6,11H,1-2,5,7H2,(H,16,18)/t11-/m0/s1
InChIKeyRBPBCAORGAVBNR-NSHDSACASA-N
XLogP3.43
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.17
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine (CID 99820637) is N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine is Fc1ccc(Br)cc1CNc1nnc([C@@H]2CCCO2)o1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
The InChIKey is RBPBCAORGAVBNR-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrFN3O2/c14-9-3-4-10(15)8(6-9)7-16-13-18-17-12(20-13)11-2-1-5-19-11/h3-4,6,11H,1-2,5,7H2,(H,16,18)/t11-/m0/s1.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine has a molecular weight of 342.17 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-5-[(2S)-oxolan-2-yl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 99820637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).