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

C8H12F3N3OS — CID 82792157

IUPACN-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCCCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-12-7-14-13-6(16-7)5-15-4-2-3-8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyCDSYDNRBGZENIU-UHFFFAOYSA-N
MW255.26 g/mol
LogP2.44
Rot. Bonds6

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

N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 82792157) has the molecular formula C8H12F3N3OS and a molecular weight of 255.26 g/mol. Its IUPAC name is N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID82792157
Molecular FormulaC8H12F3N3OS
Molecular Weight255.26 g/mol
Exact Mass255.07
IUPAC NameN-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCCCC(F)(F)F)s1
InChIInChI=1S/C8H12F3N3OS/c1-12-7-14-13-6(16-7)5-15-4-2-3-8(9,10)11/h2-5H2,1H3,(H,12,14)
InChIKeyCDSYDNRBGZENIU-UHFFFAOYSA-N
XLogP2.44
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine (CID 82792157) is N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine is CNc1nnc(COCCCC(F)(F)F)s1.
What is the InChIKey of N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is CDSYDNRBGZENIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3N3OS/c1-12-7-14-13-6(16-7)5-15-4-2-3-8(9,10)11/h2-5H2,1H3,(H,12,14).
What are the key properties of N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 255.26 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(4,4,4-trifluorobutoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 82792157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).