1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C9H13F3N2OS — CID 103148032

IUPAC1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1nccs1
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)6-15-3-1-7(13)5-8-14-2-4-16-8/h2,4,7H,1,3,5-6,13H2
InChIKeyUBJOMQOODNGJQJ-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.98
Rot. Bonds6

About 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148032) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148032
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1nccs1
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)6-15-3-1-7(13)5-8-14-2-4-16-8/h2,4,7H,1,3,5-6,13H2
InChIKeyUBJOMQOODNGJQJ-UHFFFAOYSA-N
XLogP1.98
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.98
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 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148032) is 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is NC(CCOCC(F)(F)F)Cc1nccs1.
What is the InChIKey of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is UBJOMQOODNGJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c10-9(11,12)6-15-3-1-7(13)5-8-14-2-4-16-8/h2,4,7H,1,3,5-6,13H2.
What are the key properties of 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine has a molecular weight of 254.28 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-thiazol-2-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).