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

C13H23F2N3OS — CID 103213324

IUPACN-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1nnc(CCOCC(F)F)s1
InChIInChI=1S/C13H23F2N3OS/c1-10(2)8-16-6-3-4-12-17-18-13(20-12)5-7-19-9-11(14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyWFARCQWBSCFNHO-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.54
Rot. Bonds11

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

N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (PubChem CID 103213324) has the molecular formula C13H23F2N3OS and a molecular weight of 307.41 g/mol. Its IUPAC name is N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
PubChem CID103213324
Molecular FormulaC13H23F2N3OS
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC NameN-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine
SMILESCC(C)CNCCCc1nnc(CCOCC(F)F)s1
InChIInChI=1S/C13H23F2N3OS/c1-10(2)8-16-6-3-4-12-17-18-13(20-12)5-7-19-9-11(14)15/h10-11,16H,3-9H2,1-2H3
InChIKeyWFARCQWBSCFNHO-UHFFFAOYSA-N
XLogP2.54
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine (CID 103213324) is N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is CC(C)CNCCCc1nnc(CCOCC(F)F)s1.
What is the InChIKey of N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
The InChIKey is WFARCQWBSCFNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2N3OS/c1-10(2)8-16-6-3-4-12-17-18-13(20-12)5-7-19-9-11(14)15/h10-11,16H,3-9H2,1-2H3.
What are the key properties of N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine?
N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine has a molecular weight of 307.41 g/mol, XLogP of 2.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(2,2-difluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-1-amine is sourced from PubChem (CID 103213324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).