N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine

C13H14F3N3O2S — CID 133318041

IUPACN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCOc1cc(CNc2nc(C)ns2)ccc1OCC(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-8-18-12(22-19-8)17-6-9-3-4-10(11(5-9)20-2)21-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyAKRMCXZNDFVSKV-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.41
Rot. Bonds6

About N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine

N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 133318041) has the molecular formula C13H14F3N3O2S and a molecular weight of 333.34 g/mol. Its IUPAC name is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
PubChem CID133318041
Molecular FormulaC13H14F3N3O2S
Molecular Weight333.34 g/mol
Exact Mass333.08
IUPAC NameN-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine
SMILESCOc1cc(CNc2nc(C)ns2)ccc1OCC(F)(F)F
InChIInChI=1S/C13H14F3N3O2S/c1-8-18-12(22-19-8)17-6-9-3-4-10(11(5-9)20-2)21-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18,19)
InChIKeyAKRMCXZNDFVSKV-UHFFFAOYSA-N
XLogP3.41
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
5-bromo-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyridin-3-amine
CID 133318043
4-(bromomethyl)-2-methoxy-1-(2,2,2-trifluoroethoxy)benzene
CID 43141747
[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 16776854
N-[(6-methoxy-2-pyridinyl)methyl]-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119122871
1-ethyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]pyrazol-4-amine
CID 19625865
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110916050
2-acetamido-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-6-methylpyridine-4-carboxamide
CID 67511302
3-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 65272894
1-butyl-N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-5-methylpyrazol-3-amine
CID 19625985
N-(1H-imidazol-2-ylmethyl)-1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 119111095

Frequently Asked Questions

What is the IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine (CID 133318041) is N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine is COc1cc(CNc2nc(C)ns2)ccc1OCC(F)(F)F.
What is the InChIKey of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is AKRMCXZNDFVSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2S/c1-8-18-12(22-19-8)17-6-9-3-4-10(11(5-9)20-2)21-7-13(14,15)16/h3-5H,6-7H2,1-2H3,(H,17,18,19).
What are the key properties of N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine?
N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 333.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133318041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).