4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

C9H14F3N3OS — CID 103364949

IUPAC4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCCOc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-2-16-6-7(13)15-17-8(6)14-5-3-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyUOCFAZHQWDBRGV-UHFFFAOYSA-N
MW269.29 g/mol
LogP2.88
Rot. Bonds6

About 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine

4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (PubChem CID 103364949) has the molecular formula C9H14F3N3OS and a molecular weight of 269.29 g/mol. Its IUPAC name is 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.

Molecular Properties

Compound Name4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
PubChem CID103364949
Molecular FormulaC9H14F3N3OS
Molecular Weight269.29 g/mol
Exact Mass269.08
IUPAC Name4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine
SMILESCCOc1c(N)nsc1NCCCC(F)(F)F
InChIInChI=1S/C9H14F3N3OS/c1-2-16-6-7(13)15-17-8(6)14-5-3-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15)
InChIKeyUOCFAZHQWDBRGV-UHFFFAOYSA-N
XLogP2.88
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.29
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-5-N-methyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360595
4-ethoxy-5-N-propan-2-yl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360696
5-N-propan-2-yl-4-propan-2-yloxy-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360698
5-N-ethyl-4-propan-2-yloxy-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360708
4-ethoxy-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360726
4-propan-2-yloxy-5-N-propyl-5-N-(2,2,2-trifluoroethyl)-1,2-thiazole-3,5-diamine
CID 103360728
4-ethoxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361147
4-propan-2-yloxy-5-N-(3,3,3-trifluoropropyl)-1,2-thiazole-3,5-diamine
CID 103361150
4-methyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103361718
4-propan-2-yloxy-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2-thiazole-3,5-diamine
CID 103361720
4-Ethoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazol-3-amine
CID 103362745
4-Propan-2-yloxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,2-thiazol-3-amine
CID 103362748

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The IUPAC name of 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine (CID 103364949) is 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine.
What is the SMILES notation for 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The canonical SMILES for 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is CCOc1c(N)nsc1NCCCC(F)(F)F.
What is the InChIKey of 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
The InChIKey is UOCFAZHQWDBRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3OS/c1-2-16-6-7(13)15-17-8(6)14-5-3-4-9(10,11)12/h14H,2-5H2,1H3,(H2,13,15).
What are the key properties of 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine?
4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine has a molecular weight of 269.29 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-N-(4,4,4-trifluorobutyl)-1,2-thiazole-3,5-diamine is sourced from PubChem (CID 103364949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).