N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11ClF3N3OS — CID 106306366

IUPACN-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCCCOCCCl)n1
InChIInChI=1S/C8H11ClF3N3OS/c9-2-5-16-4-1-3-13-7-14-6(15-17-7)8(10,11)12/h1-5H2,(H,13,14,15)
InChIKeyNTUNIRWNJIGWKV-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.61
Rot. Bonds7

About N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 106306366) has the molecular formula C8H11ClF3N3OS and a molecular weight of 289.71 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID106306366
Molecular FormulaC8H11ClF3N3OS
Molecular Weight289.71 g/mol
Exact Mass289.03
IUPAC NameN-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESFC(F)(F)c1nsc(NCCCOCCCl)n1
InChIInChI=1S/C8H11ClF3N3OS/c9-2-5-16-4-1-3-13-7-14-6(15-17-7)8(10,11)12/h1-5H2,(H,13,14,15)
InChIKeyNTUNIRWNJIGWKV-UHFFFAOYSA-N
XLogP2.61
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151215
3-[2-(2,2-difluoroethoxy)ethyl]-N-ethyl-1,2,4-thiadiazol-5-amine
CID 103151216
3-[2-(2,2-difluoroethoxy)ethyl]-N-propyl-1,2,4-thiadiazol-5-amine
CID 103151217
N-propan-2-yl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151218
3-[2-(2,2-difluoroethoxy)ethyl]-N-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103151219
N-cyclopropyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151220
N-cyclopropyl-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151221
N-(2-methylpropyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151222
3-[2-(2,2-difluoroethoxy)ethyl]-N-(2-methylpropyl)-1,2,4-thiadiazol-5-amine
CID 103151223
N-[3-(2-methoxyethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 105681610
N-(4-chloro-1-methoxybutan-2-yl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106153891
N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106243051

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 106306366) is N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is FC(F)(F)c1nsc(NCCCOCCCl)n1.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is NTUNIRWNJIGWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3OS/c9-2-5-16-4-1-3-13-7-14-6(15-17-7)8(10,11)12/h1-5H2,(H,13,14,15).
What are the key properties of N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 289.71 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 106306366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).