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

C12H20F3N3OS — CID 103213309

IUPACN-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCCNCCCc1nnc(CCOCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3OS/c1-2-6-16-7-3-4-10-17-18-11(20-10)5-8-19-9-12(13,14)15/h16H,2-9H2,1H3
InChIKeyCRVZXKXUJAJMDA-UHFFFAOYSA-N
MW311.37 g/mol
LogP2.59
Rot. Bonds10

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

N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 103213309) has the molecular formula C12H20F3N3OS and a molecular weight of 311.37 g/mol. Its IUPAC name is N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID103213309
Molecular FormulaC12H20F3N3OS
Molecular Weight311.37 g/mol
Exact Mass311.13
IUPAC NameN-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCCNCCCc1nnc(CCOCC(F)(F)F)s1
InChIInChI=1S/C12H20F3N3OS/c1-2-6-16-7-3-4-10-17-18-11(20-10)5-8-19-9-12(13,14)15/h16H,2-9H2,1H3
InChIKeyCRVZXKXUJAJMDA-UHFFFAOYSA-N
XLogP2.59
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 52.59
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-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 103213309) is N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine is CCCNCCCc1nnc(CCOCC(F)(F)F)s1.
What is the InChIKey of N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is CRVZXKXUJAJMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3OS/c1-2-6-16-7-3-4-10-17-18-11(20-10)5-8-19-9-12(13,14)15/h16H,2-9H2,1H3.
What are the key properties of N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine?
N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 311.37 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 103213309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).