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

C7H9F4N3S — CID 104633013

IUPAC3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(C(F)(F)C(F)F)s1
InChIInChI=1S/C7H9F4N3S/c8-5(9)7(10,11)6-14-13-4(15-6)2-1-3-12/h5H,1-3,12H2
InChIKeySHHSHXOAKQRKQL-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.79
Rot. Bonds5

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

3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (PubChem CID 104633013) has the molecular formula C7H9F4N3S and a molecular weight of 243.23 g/mol. Its IUPAC name is 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.

Molecular Properties

Compound Name3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
PubChem CID104633013
Molecular FormulaC7H9F4N3S
Molecular Weight243.23 g/mol
Exact Mass243.05
IUPAC Name3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
SMILESNCCCc1nnc(C(F)(F)C(F)F)s1
InChIInChI=1S/C7H9F4N3S/c8-5(9)7(10,11)6-14-13-4(15-6)2-1-3-12/h5H,1-3,12H2
InChIKeySHHSHXOAKQRKQL-UHFFFAOYSA-N
XLogP1.79
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.79
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

3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 104633011
N-propyl-3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 113435287
2-methyl-N-[3-[5-(1,1,2,2,2-pentafluoroethyl)-1,3,4-thiadiazol-2-yl]propyl]propan-2-amine
CID 104633036
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 82176550
3-[5-(5-chlorofuran-2-yl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 106690471
3-[5-(3,3-difluorocyclohexyl)-1,3,4-thiadiazol-2-yl]propan-1-amine
CID 114226756
N-methyl-2-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]ethanamine
CID 104633078
2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 158178293
N-[5-(3-aminopropyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 82176519
N-[5-(4-aminobutyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 82176715
3-(thiatriazol-5-yl)propan-1-amine
CID 116985685
3-imidazo[2,1-b][1,3,4]thiadiazol-2-ylpropan-1-amine
CID 67109051

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The IUPAC name of 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine (CID 104633013) is 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine.
What is the SMILES notation for 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The canonical SMILES for 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is NCCCc1nnc(C(F)(F)C(F)F)s1.
What is the InChIKey of 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
The InChIKey is SHHSHXOAKQRKQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4N3S/c8-5(9)7(10,11)6-14-13-4(15-6)2-1-3-12/h5H,1-3,12H2.
What are the key properties of 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine?
3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine has a molecular weight of 243.23 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,1,2,2-tetrafluoroethyl)-1,3,4-thiadiazol-2-yl]propan-1-amine is sourced from PubChem (CID 104633013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).