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

C12H13ClFN3OS — CID 80620313

IUPACN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H13ClFN3OS/c1-7(2)15-6-11-16-17-12(19-11)18-8-3-4-10(14)9(13)5-8/h3-5,7,15H,6H2,1-2H3
InChIKeyMUEIWWFZNCDYJO-UHFFFAOYSA-N
MW301.77 g/mol
LogP3.62
Rot. Bonds5

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

N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (PubChem CID 80620313) has the molecular formula C12H13ClFN3OS and a molecular weight of 301.77 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
PubChem CID80620313
Molecular FormulaC12H13ClFN3OS
Molecular Weight301.77 g/mol
Exact Mass301.05
IUPAC NameN-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
SMILESCC(C)NCc1nnc(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H13ClFN3OS/c1-7(2)15-6-11-16-17-12(19-11)18-8-3-4-10(14)9(13)5-8/h3-5,7,15H,6H2,1-2H3
InChIKeyMUEIWWFZNCDYJO-UHFFFAOYSA-N
XLogP3.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The IUPAC name of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine (CID 80620313) is N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is CC(C)NCc1nnc(Oc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
The InChIKey is MUEIWWFZNCDYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3OS/c1-7(2)15-6-11-16-17-12(19-11)18-8-3-4-10(14)9(13)5-8/h3-5,7,15H,6H2,1-2H3.
What are the key properties of N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine?
N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine has a molecular weight of 301.77 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine is sourced from PubChem (CID 80620313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).