N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

C8H11ClF3N3OS — CID 107306059

IUPACN-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(Cl)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3OS/c1-15(3-5(9)4-16-2)7-13-6(14-17-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyIHKVYFDDNRPZDN-UHFFFAOYSA-N
MW289.71 g/mol
LogP2.25
Rot. Bonds5

About N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine

N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 107306059) has the molecular formula C8H11ClF3N3OS and a molecular weight of 289.71 g/mol. Its IUPAC name is N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
PubChem CID107306059
Molecular FormulaC8H11ClF3N3OS
Molecular Weight289.71 g/mol
Exact Mass289.03
IUPAC NameN-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
SMILESCOCC(Cl)CN(C)c1nc(C(F)(F)F)ns1
InChIInChI=1S/C8H11ClF3N3OS/c1-15(3-5(9)4-16-2)7-13-6(14-17-7)8(10,11)12/h5H,3-4H2,1-2H3
InChIKeyIHKVYFDDNRPZDN-UHFFFAOYSA-N
XLogP2.25
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 106306366
N-butyl-N-(2-chloroethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306036
N-(2-chloroethyl)-N-propyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306046
N-(2-chloropropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306048
N-(2-chloro-3-methoxypropyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306073
5-[4-(2-Chloroethoxy)piperidin-1-yl]-3-(trifluoromethyl)-1,2,4-thiadiazole
CID 107306154
N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306163
N-(3-chloropropyl)-N-ethyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306165
N-(3-chlorobutyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107306179
N-(2-chloroethyl)-N-(2,2-difluoroethyl)-3-ethyl-1,2,4-thiadiazol-5-amine
CID 107490087
N-(2-chloroethyl)-3-ethyl-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 107490685
N-(2-chloroethyl)-3-(1-methoxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 114268432

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine (CID 107306059) is N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is COCC(Cl)CN(C)c1nc(C(F)(F)F)ns1.
What is the InChIKey of N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is IHKVYFDDNRPZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF3N3OS/c1-15(3-5(9)4-16-2)7-13-6(14-17-7)8(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine?
N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 289.71 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-methoxypropyl)-N-methyl-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 107306059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).