4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine

C9H14F3N3S — CID 105156493

IUPAC4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine
SMILESCCCc1nnsc1C(N)CCC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-3-7-8(16-15-14-7)6(13)4-5-9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyNBHHZWACAPUIKW-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.83
Rot. Bonds5

About 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine

4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine (PubChem CID 105156493) has the molecular formula C9H14F3N3S and a molecular weight of 253.29 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine
PubChem CID105156493
Molecular FormulaC9H14F3N3S
Molecular Weight253.29 g/mol
Exact Mass253.09
IUPAC Name4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine
SMILESCCCc1nnsc1C(N)CCC(F)(F)F
InChIInChI=1S/C9H14F3N3S/c1-2-3-7-8(16-15-14-7)6(13)4-5-9(10,11)12/h6H,2-5,13H2,1H3
InChIKeyNBHHZWACAPUIKW-UHFFFAOYSA-N
XLogP2.83
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine (CID 105156493) is 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine is CCCc1nnsc1C(N)CCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine?
The InChIKey is NBHHZWACAPUIKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3S/c1-2-3-7-8(16-15-14-7)6(13)4-5-9(10,11)12/h6H,2-5,13H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine?
4,4,4-trifluoro-1-(4-propylthiadiazol-5-yl)butan-1-amine has a molecular weight of 253.29 g/mol, XLogP of 2.83, 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-1-(4-propylthiadiazol-5-yl)butan-1-amine is sourced from PubChem (CID 105156493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).