4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine

C9H13F3N2OS — CID 106783277

IUPAC4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
SMILESCOCCCC(N)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N2OS/c1-15-4-2-3-6(13)7-5-14-8(16-7)9(10,11)12/h5-6H,2-4,13H2,1H3
InChIKeyWLFYQGWJHBQZNX-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.59
Rot. Bonds5

About 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine

4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine (PubChem CID 106783277) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
PubChem CID106783277
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
SMILESCOCCCC(N)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C9H13F3N2OS/c1-15-4-2-3-6(13)7-5-14-8(16-7)9(10,11)12/h5-6H,2-4,13H2,1H3
InChIKeyWLFYQGWJHBQZNX-UHFFFAOYSA-N
XLogP2.59
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.59
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-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
The IUPAC name of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine (CID 106783277) is 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine.
What is the SMILES notation for 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
The canonical SMILES for 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine is COCCCC(N)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
The InChIKey is WLFYQGWJHBQZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-15-4-2-3-6(13)7-5-14-8(16-7)9(10,11)12/h5-6H,2-4,13H2,1H3.
What are the key properties of 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine?
4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine has a molecular weight of 254.28 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine is sourced from PubChem (CID 106783277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).