N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

C13H15F2N3OS — CID 80620047

IUPACN-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(Oc2cccc(F)c2F)s1
InChIInChI=1S/C13H15F2N3OS/c1-13(2,3)16-7-10-17-18-12(20-10)19-9-6-4-5-8(14)11(9)15/h4-6,16H,7H2,1-3H3
InChIKeyFISYWTUZGSVWEN-UHFFFAOYSA-N
MW299.35 g/mol
LogP3.50
Rot. Bonds4

About N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine

N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (PubChem CID 80620047) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
PubChem CID80620047
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC NameN-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1nnc(Oc2cccc(F)c2F)s1
InChIInChI=1S/C13H15F2N3OS/c1-13(2,3)16-7-10-17-18-12(20-10)19-9-6-4-5-8(14)11(9)15/h4-6,16H,7H2,1-3H3
InChIKeyFISYWTUZGSVWEN-UHFFFAOYSA-N
XLogP3.50
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine (CID 80620047) is N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1nnc(Oc2cccc(F)c2F)s1.
What is the InChIKey of N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is FISYWTUZGSVWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-13(2,3)16-7-10-17-18-12(20-10)19-9-6-4-5-8(14)11(9)15/h4-6,16H,7H2,1-3H3.
What are the key properties of N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine?
N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 299.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,3-difluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 80620047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).