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

C7H8F5N3OS — CID 80614444

IUPACN-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C7H8F5N3OS/c1-13-5-15-14-4(17-5)2-16-3-6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,15)
InChIKeyILRFGMXJBGHUQR-UHFFFAOYSA-N
MW277.22 g/mol
LogP2.29
Rot. Bonds5

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

N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 80614444) has the molecular formula C7H8F5N3OS and a molecular weight of 277.22 g/mol. Its IUPAC name is N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
PubChem CID80614444
Molecular FormulaC7H8F5N3OS
Molecular Weight277.22 g/mol
Exact Mass277.03
IUPAC NameN-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine
SMILESCNc1nnc(COCC(F)(F)C(F)(F)F)s1
InChIInChI=1S/C7H8F5N3OS/c1-13-5-15-14-4(17-5)2-16-3-6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,15)
InChIKeyILRFGMXJBGHUQR-UHFFFAOYSA-N
XLogP2.29
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine (CID 80614444) is N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is CNc1nnc(COCC(F)(F)C(F)(F)F)s1.
What is the InChIKey of N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is ILRFGMXJBGHUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3OS/c1-13-5-15-14-4(17-5)2-16-3-6(8,9)7(10,11)12/h2-3H2,1H3,(H,13,15).
What are the key properties of N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine?
N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 277.22 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-(2,2,3,3,3-pentafluoropropoxymethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 80614444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).