1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

C9H13F3N2OS — CID 103148136

IUPAC1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)5-15-2-1-7(13)3-8-4-14-6-16-8/h4,6-7H,1-3,5,13H2
InChIKeyOJNOYIVDGAMGCK-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.98
Rot. Bonds6

About 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine

1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (PubChem CID 103148136) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
PubChem CID103148136
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC Name1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)(F)F)Cc1cncs1
InChIInChI=1S/C9H13F3N2OS/c10-9(11,12)5-15-2-1-7(13)3-8-4-14-6-16-8/h4,6-7H,1-3,5,13H2
InChIKeyOJNOYIVDGAMGCK-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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Related Compounds

4,4,4-Trifluoro-1-(1,3-thiazol-5-yl)butan-1-amine
CID 80476259
1,1,1-Trifluoro-3-(1,3-thiazol-5-yl)propan-2-amine
CID 82399846
1-[2-(1,1-Difluoroethyl)-1,3-thiazol-5-yl]propan-2-amine
CID 84779119
N-methyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148397
N-ethyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148608
N-propyl-1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148763
4-(2,2-Difluoroethoxy)-1-(1,3-thiazol-5-yl)butan-2-amine
CID 103149034
4-(2,2-difluoroethoxy)-N-methyl-1-(1,3-thiazol-5-yl)butan-2-amine
CID 103149364
4-(2,2-difluoroethoxy)-N-propyl-1-(1,3-thiazol-5-yl)butan-2-amine
CID 103149976
[1-(1,3-Thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-yl]hydrazine
CID 103151746
[4-(2,2-Difluoroethoxy)-1-(1,3-thiazol-5-yl)butan-2-yl]hydrazine
CID 103152091
N-ethyl-1-(1,3-thiazol-5-yl)-3-(2,2,2-trifluoroethoxy)propan-2-amine
CID 103216128

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine (CID 103148136) is 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is NC(CCOCC(F)(F)F)Cc1cncs1.
What is the InChIKey of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
The InChIKey is OJNOYIVDGAMGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c10-9(11,12)5-15-2-1-7(13)3-8-4-14-6-16-8/h4,6-7H,1-3,5,13H2.
What are the key properties of 1-(1,3-thiazol-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine?
1-(1,3-thiazol-5-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-5-yl)-4-(2,2,2-trifluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).