N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine

C6H8F3N3OS — CID 80624002

IUPACN-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C6H8F3N3OS/c1-10-2-4-11-12-5(14-4)13-3-6(7,8)9/h10H,2-3H2,1H3
InChIKeyZMBSGXNSTBBZEY-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.20
Rot. Bonds4

About N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine

N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 80624002) has the molecular formula C6H8F3N3OS and a molecular weight of 227.21 g/mol. Its IUPAC name is N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID80624002
Molecular FormulaC6H8F3N3OS
Molecular Weight227.21 g/mol
Exact Mass227.03
IUPAC NameN-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCNCc1nnc(OCC(F)(F)F)s1
InChIInChI=1S/C6H8F3N3OS/c1-10-2-4-11-12-5(14-4)13-3-6(7,8)9/h10H,2-3H2,1H3
InChIKeyZMBSGXNSTBBZEY-UHFFFAOYSA-N
XLogP1.20
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine (CID 80624002) is N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine is CNCc1nnc(OCC(F)(F)F)s1.
What is the InChIKey of N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is ZMBSGXNSTBBZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F3N3OS/c1-10-2-4-11-12-5(14-4)13-3-6(7,8)9/h10H,2-3H2,1H3.
What are the key properties of N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine?
N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 227.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 80624002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).