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

C12H13ClFN3S — CID 81263084

IUPACN-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2cccc(Cl)c2F)s1
InChIInChI=1S/C12H13ClFN3S/c1-7(2)15-6-10-16-17-12(18-10)8-4-3-5-9(13)11(8)14/h3-5,7,15H,6H2,1-2H3
InChIKeyJYIBWFHCUFQOML-UHFFFAOYSA-N
MW285.78 g/mol
LogP3.50
Rot. Bonds4

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

N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 81263084) has the molecular formula C12H13ClFN3S and a molecular weight of 285.78 g/mol. Its IUPAC name is N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID81263084
Molecular FormulaC12H13ClFN3S
Molecular Weight285.78 g/mol
Exact Mass285.05
IUPAC NameN-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(-c2cccc(Cl)c2F)s1
InChIInChI=1S/C12H13ClFN3S/c1-7(2)15-6-10-16-17-12(18-10)8-4-3-5-9(13)11(8)14/h3-5,7,15H,6H2,1-2H3
InChIKeyJYIBWFHCUFQOML-UHFFFAOYSA-N
XLogP3.50
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 81263084) is N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(-c2cccc(Cl)c2F)s1.
What is the InChIKey of N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is JYIBWFHCUFQOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3S/c1-7(2)15-6-10-16-17-12(18-10)8-4-3-5-9(13)11(8)14/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 285.78 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 81263084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).