N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine

C7H9F4N3OS — CID 103476982

IUPACN-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C7H9F4N3OS/c1-12-6-13-4(14-16-6)2-15-3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,13,14)
InChIKeyMSLBTEGMVPLJNW-UHFFFAOYSA-N
MW259.23 g/mol
LogP2.00
Rot. Bonds6

About N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine

N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (PubChem CID 103476982) has the molecular formula C7H9F4N3OS and a molecular weight of 259.23 g/mol. Its IUPAC name is N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
PubChem CID103476982
Molecular FormulaC7H9F4N3OS
Molecular Weight259.23 g/mol
Exact Mass259.04
IUPAC NameN-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine
SMILESCNc1nc(COCC(F)(F)C(F)F)ns1
InChIInChI=1S/C7H9F4N3OS/c1-12-6-13-4(14-16-6)2-15-3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,13,14)
InChIKeyMSLBTEGMVPLJNW-UHFFFAOYSA-N
XLogP2.00
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-3-(trifluoromethyl)-1,2,4-thiadiazol-5-amine
CID 107304642
N-(2-methoxyethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazol-5-amine
CID 65268347
3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272894
3-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273980
3-propan-2-yl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65273982
3-propyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274037
3-ethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65274038
N-(2-methoxyethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazol-5-amine
CID 79964782
N-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-1,2,4-thiadiazol-5-amine
CID 103081419
N-[2-(2,2-difluoroethoxy)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103081427
N-[2-(2,2-difluoroethoxy)ethyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 103081617
N-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103151213

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine (CID 103476982) is N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is CNc1nc(COCC(F)(F)C(F)F)ns1.
What is the InChIKey of N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
The InChIKey is MSLBTEGMVPLJNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4N3OS/c1-12-6-13-4(14-16-6)2-15-3-7(10,11)5(8)9/h5H,2-3H2,1H3,(H,12,13,14).
What are the key properties of N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine?
N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine has a molecular weight of 259.23 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 103476982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).