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

C9H14F3N3OS — CID 82956785

IUPACN-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-2-4-13-6-7-14-15-8(17-7)16-5-3-9(10,11)12/h13H,2-6H2,1H3
InChIKeyCKGQUJVVWSWKDR-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.37
Rot. Bonds7

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

N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (PubChem CID 82956785) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
PubChem CID82956785
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC NameN-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nnc(OCCC(F)(F)F)s1
InChIInChI=1S/C9H14F3N3OS/c1-2-4-13-6-7-14-15-8(17-7)16-5-3-9(10,11)12/h13H,2-6H2,1H3
InChIKeyCKGQUJVVWSWKDR-UHFFFAOYSA-N
XLogP2.37
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.37
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-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine (CID 82956785) is N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is CCCNCc1nnc(OCCC(F)(F)F)s1.
What is the InChIKey of N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
The InChIKey is CKGQUJVVWSWKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-2-4-13-6-7-14-15-8(17-7)16-5-3-9(10,11)12/h13H,2-6H2,1H3.
What are the key properties of N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine?
N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine has a molecular weight of 269.29 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,3,3-trifluoropropoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 82956785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).