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

C11H11ClFN3O — CID 62070768

IUPAC3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc(F)cc2Cl)o1
InChIInChI=1S/C11H11ClFN3O/c12-9-6-7(13)3-4-8(9)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2
InChIKeySHPLBTWUOQCUBW-UHFFFAOYSA-N
MW255.68 g/mol
LogP2.42
Rot. Bonds4

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

3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (PubChem CID 62070768) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
PubChem CID62070768
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(-c2ccc(F)cc2Cl)o1
InChIInChI=1S/C11H11ClFN3O/c12-9-6-7(13)3-4-8(9)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2
InChIKeySHPLBTWUOQCUBW-UHFFFAOYSA-N
XLogP2.42
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine (CID 62070768) is 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is NCCCc1nnc(-c2ccc(F)cc2Cl)o1.
What is the InChIKey of 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
The InChIKey is SHPLBTWUOQCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c12-9-6-7(13)3-4-8(9)11-16-15-10(17-11)2-1-5-14/h3-4,6H,1-2,5,14H2.
What are the key properties of 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine?
3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine has a molecular weight of 255.68 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 62070768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).