4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine

C8H11F3N2S — CID 81434680

IUPAC4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCc1cncs1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)2-1-3-12-4-7-5-13-6-14-7/h5-6,12H,1-4H2
InChIKeyXATQOCSWVPCDSD-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.58
Rot. Bonds5

About 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine

4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine (PubChem CID 81434680) has the molecular formula C8H11F3N2S and a molecular weight of 224.25 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine
PubChem CID81434680
Molecular FormulaC8H11F3N2S
Molecular Weight224.25 g/mol
Exact Mass224.06
IUPAC Name4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine
SMILESFC(F)(F)CCCNCc1cncs1
InChIInChI=1S/C8H11F3N2S/c9-8(10,11)2-1-3-12-4-7-5-13-6-14-7/h5-6,12H,1-4H2
InChIKeyXATQOCSWVPCDSD-UHFFFAOYSA-N
XLogP2.58
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(1,3-thiazol-5-ylmethyl)butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine (CID 81434680) is 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine is FC(F)(F)CCCNCc1cncs1.
What is the InChIKey of 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine?
The InChIKey is XATQOCSWVPCDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2S/c9-8(10,11)2-1-3-12-4-7-5-13-6-14-7/h5-6,12H,1-4H2.
What are the key properties of 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine?
4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine has a molecular weight of 224.25 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(1,3-thiazol-5-ylmethyl)butan-1-amine is sourced from PubChem (CID 81434680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).