4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine

C7H10F3N3S — CID 115516077

IUPAC4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCc1csnn1
InChIInChI=1S/C7H10F3N3S/c8-7(9,10)2-1-3-11-4-6-5-14-13-12-6/h5,11H,1-4H2
InChIKeyQWUVDQSSVNYALN-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.97
Rot. Bonds5

About 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine

4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine (PubChem CID 115516077) has the molecular formula C7H10F3N3S and a molecular weight of 225.24 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine
PubChem CID115516077
Molecular FormulaC7H10F3N3S
Molecular Weight225.24 g/mol
Exact Mass225.05
IUPAC Name4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCc1csnn1
InChIInChI=1S/C7H10F3N3S/c8-7(9,10)2-1-3-11-4-6-5-14-13-12-6/h5,11H,1-4H2
InChIKeyQWUVDQSSVNYALN-UHFFFAOYSA-N
XLogP1.97
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine (CID 115516077) is 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine is FC(F)(F)CCCNCc1csnn1.
What is the InChIKey of 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine?
The InChIKey is QWUVDQSSVNYALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3N3S/c8-7(9,10)2-1-3-11-4-6-5-14-13-12-6/h5,11H,1-4H2.
What are the key properties of 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine?
4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine has a molecular weight of 225.24 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(thiadiazol-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 115516077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).