3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine

C12H13BrFN3OS — CID 43841931

IUPAC3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C12H13BrFN3OS/c13-9-4-3-8(10(14)6-9)7-19-12-17-16-11(18-12)2-1-5-15/h3-4,6H,1-2,5,7,15H2
InChIKeyXAUPNZLJBWPWAB-UHFFFAOYSA-N
MW346.23 g/mol
LogP3.15
Rot. Bonds6

About 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine

3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 43841931) has the molecular formula C12H13BrFN3OS and a molecular weight of 346.23 g/mol. Its IUPAC name is 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID43841931
Molecular FormulaC12H13BrFN3OS
Molecular Weight346.23 g/mol
Exact Mass344.99
IUPAC Name3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C12H13BrFN3OS/c13-9-4-3-8(10(14)6-9)7-19-12-17-16-11(18-12)2-1-5-15/h3-4,6H,1-2,5,7,15H2
InChIKeyXAUPNZLJBWPWAB-UHFFFAOYSA-N
XLogP3.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine with MolForge

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Related Compounds

2-[(4-Bromophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215135
3-[5-[(2-Fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium
CID 9170748
3-[5-[(2-Fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170749
3-[5-[(3-Fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium
CID 9170754
3-[5-[(3-Fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170755
3-[5-[(4-Fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propylazanium
CID 9170758
3-[5-[(4-Fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 9170759
[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 43841927
1-[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 43841928
2-[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 43841930
2-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 47132208
2-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
CID 55028479

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 43841931) is 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(SCc2ccc(Br)cc2F)o1.
What is the InChIKey of 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is XAUPNZLJBWPWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3OS/c13-9-4-3-8(10(14)6-9)7-19-12-17-16-11(18-12)2-1-5-15/h3-4,6H,1-2,5,7,15H2.
What are the key properties of 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 346.23 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 43841931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).