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

C9H15F2N3OS — CID 82005703

IUPACN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(OCC(F)F)s1
InChIInChI=1S/C9H15F2N3OS/c1-6(2)3-12-4-8-13-14-9(16-8)15-5-7(10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyYHJSCDMOLZBTEL-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.93
Rot. Bonds7

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

N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 82005703) has the molecular formula C9H15F2N3OS and a molecular weight of 251.30 g/mol. Its IUPAC name is N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID82005703
Molecular FormulaC9H15F2N3OS
Molecular Weight251.30 g/mol
Exact Mass251.09
IUPAC NameN-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(OCC(F)F)s1
InChIInChI=1S/C9H15F2N3OS/c1-6(2)3-12-4-8-13-14-9(16-8)15-5-7(10)11/h6-7,12H,3-5H2,1-2H3
InChIKeyYHJSCDMOLZBTEL-UHFFFAOYSA-N
XLogP1.93
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 82005703) is N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nnc(OCC(F)F)s1.
What is the InChIKey of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YHJSCDMOLZBTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N3OS/c1-6(2)3-12-4-8-13-14-9(16-8)15-5-7(10)11/h6-7,12H,3-5H2,1-2H3.
What are the key properties of N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 251.30 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2,2-difluoroethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 82005703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).