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

C6H6F5N3S — CID 104633044

IUPACN-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCNCc1nnc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C6H6F5N3S/c1-12-2-3-13-14-4(15-3)5(7,8)6(9,10)11/h12H,2H2,1H3
InChIKeyMQOSRARQVOCVIW-UHFFFAOYSA-N
MW247.19 g/mol
LogP1.91
Rot. Bonds3

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

N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine (PubChem CID 104633044) has the molecular formula C6H6F5N3S and a molecular weight of 247.19 g/mol. Its IUPAC name is N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine
PubChem CID104633044
Molecular FormulaC6H6F5N3S
Molecular Weight247.19 g/mol
Exact Mass247.02
IUPAC NameN-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine
SMILESCNCc1nnc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C6H6F5N3S/c1-12-2-3-13-14-4(15-3)5(7,8)6(9,10)11/h12H,2H2,1H3
InChIKeyMQOSRARQVOCVIW-UHFFFAOYSA-N
XLogP1.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 104633036
3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104633011
N-methyl-1-[5-(2,2,2-trifluoroethoxy)-1,3,4-thiadiazol-2-yl]methanamine
CID 80624002
N-methyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633078
N-methyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 79206369
2-amino-N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropanamide
CID 119344847
N-methyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanamine
CID 112639666
2-amino-N-[(5-tert-butyl-1,3,4-thiadiazol-2-yl)methyl]acetamide
CID 83631570
1-(5-cycloheptyloxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
CID 80620931
2,2-dichloro-N-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]cyclopropane-1-carboxamide
CID 139221874
1-(5-heptoxy-1,3,4-thiadiazol-2-yl)-N-methylmethanamine
CID 80623732
1-[5-(4-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620937

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine?
The IUPAC name of N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine (CID 104633044) is N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine.
What is the SMILES notation for N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine?
The canonical SMILES for N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine is CNCc1nnc(C(F)(F)C(F)(F)F)s1.
What is the InChIKey of N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine?
The InChIKey is MQOSRARQVOCVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F5N3S/c1-12-2-3-13-14-4(15-3)5(7,8)6(9,10)11/h12H,2H2,1H3.
What are the key properties of N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine?
N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine has a molecular weight of 247.19 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine is sourced from PubChem (CID 104633044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).