N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

C8H12F3N3OS — CID 115904722

IUPACN-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1csnn1
InChIInChI=1S/C8H12F3N3OS/c9-8(10,11)6-15-3-1-2-12-4-7-5-16-14-13-7/h5,12H,1-4,6H2
InChIKeyFQZQSBDKMXDDBQ-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.60
Rot. Bonds7

About N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine

N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (PubChem CID 115904722) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.

Molecular Properties

Compound NameN-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
PubChem CID115904722
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
SMILESFC(F)(F)COCCCNCc1csnn1
InChIInChI=1S/C8H12F3N3OS/c9-8(10,11)6-15-3-1-2-12-4-7-5-16-14-13-7/h5,12H,1-4,6H2
InChIKeyFQZQSBDKMXDDBQ-UHFFFAOYSA-N
XLogP1.60
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.60
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-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The IUPAC name of N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine (CID 115904722) is N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine.
What is the SMILES notation for N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The canonical SMILES for N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is FC(F)(F)COCCCNCc1csnn1.
What is the InChIKey of N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
The InChIKey is FQZQSBDKMXDDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c9-8(10,11)6-15-3-1-2-12-4-7-5-16-14-13-7/h5,12H,1-4,6H2.
What are the key properties of N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine?
N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine has a molecular weight of 255.26 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiadiazol-4-ylmethyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine is sourced from PubChem (CID 115904722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).