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

C7H8F5N3S — CID 104633020

IUPAC1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C7H8F5N3S/c1-2-3(13)4-14-15-5(16-4)6(8,9)7(10,11)12/h3H,2,13H2,1H3
InChIKeyYWGYPXBLGBPKSY-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.60
Rot. Bonds3

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

1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 104633020) has the molecular formula C7H8F5N3S and a molecular weight of 261.22 g/mol. Its IUPAC name is 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID104633020
Molecular FormulaC7H8F5N3S
Molecular Weight261.22 g/mol
Exact Mass261.04
IUPAC Name1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESCCC(N)c1nnc(C(F)(F)C(F)(F)F)s1
InChIInChI=1S/C7H8F5N3S/c1-2-3(13)4-14-15-5(16-4)6(8,9)7(10,11)12/h3H,2,13H2,1H3
InChIKeyYWGYPXBLGBPKSY-UHFFFAOYSA-N
XLogP2.60
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.60
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

1-(5-Methyl-1,3,4-thiadiazol-2-yl)ethan-1-amine
CID 20655905
1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 82657787
(1R)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 96858366
(1R)-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine;hydrochloride
CID 121397237
1-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine;hydrochloride
CID 175071507
2-[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-YL]ethanamine
CID 51000276
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-ethylethanamine
CID 65703343
N-ethyl-1-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 65704536
N-[1-[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65705367
N-[[5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 65705448
1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-N-methylethanamine
CID 65705778
N-[1-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]ethyl]propan-1-amine
CID 65705970

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 104633020) is 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is CCC(N)c1nnc(C(F)(F)C(F)(F)F)s1.
What is the InChIKey of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is YWGYPXBLGBPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F5N3S/c1-2-3(13)4-14-15-5(16-4)6(8,9)7(10,11)12/h3H,2,13H2,1H3.
What are the key properties of 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 261.22 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 104633020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).