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

C11H16F5N3S — CID 104633036

IUPAC2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
SMILESCC(C)(C)NCCCc1nnc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C11H16F5N3S/c1-9(2,3)17-6-4-5-7-18-19-8(20-7)10(12,13)11(14,15)16/h17H,4-6H2,1-3H3
InChIKeyNZUBYKHDOKYQFK-UHFFFAOYSA-N
MW317.33 g/mol
LogP3.51
Rot. Bonds5

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

2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine (PubChem CID 104633036) has the molecular formula C11H16F5N3S and a molecular weight of 317.33 g/mol. Its IUPAC name is 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
PubChem CID104633036
Molecular FormulaC11H16F5N3S
Molecular Weight317.33 g/mol
Exact Mass317.10
IUPAC Name2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
SMILESCC(C)(C)NCCCc1nnc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C11H16F5N3S/c1-9(2,3)17-6-4-5-7-18-19-8(20-7)10(12,13)11(14,15)16/h17H,4-6H2,1-3H3
InChIKeyNZUBYKHDOKYQFK-UHFFFAOYSA-N
XLogP3.51
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104633011
N-methyl-1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 104633044
N-ethyl-3-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 103022742
N-propyl-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 113435287
N-methyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633078
N-[3-[5-(3-chloro-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 81252219
N-[3-[5-(3-chloro-4-fluorophenyl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 82877115
2-methyl-N-[3-[5-(5-methyloxolan-2-yl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 81326879
2-methyl-N-[2-[5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-thiadiazol-2-yl]ethyl]propan-2-amine
CID 103213385
N-[3-[5-(2-bromofuran-3-yl)-1,3,4-thiadiazol-2-yl]propyl]-2-methylpropan-2-amine
CID 106856379
2-methyl-N-[3-(1,3-thiazol-2-yl)propyl]propan-2-amine
CID 79823969
2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 158178293

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine (CID 104633036) is 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine is CC(C)(C)NCCCc1nnc(C(F)(F)C(F)(F)F)s1.
What is the InChIKey of 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine?
The InChIKey is NZUBYKHDOKYQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5N3S/c1-9(2,3)17-6-4-5-7-18-19-8(20-7)10(12,13)11(14,15)16/h17H,4-6H2,1-3H3.
What are the key properties of 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine?
2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine has a molecular weight of 317.33 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine is sourced from PubChem (CID 104633036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).