2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

C11H13F6N3O4S — CID 171321276

IUPAC2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCN(Cc2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C9H12F3N3O2S.C2HF3O2/c10-9(11,12)8-5-7(13-14-8)6-15-1-3-18(16,17)4-2-15;3-2(4,5)1(6)7/h5H,1-4,6H2,(H,13,14);(H,6,7)
InChIKeyUJABBRLEQJGXRT-UHFFFAOYSA-N
MW397.30 g/mol
LogP1.29
Rot. Bonds2

About 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide

2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 171321276) has the molecular formula C11H13F6N3O4S and a molecular weight of 397.30 g/mol. Its IUPAC name is 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID171321276
Molecular FormulaC11H13F6N3O4S
Molecular Weight397.30 g/mol
Exact Mass397.05
IUPAC Name2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=C(O)C(F)(F)F.O=S1(=O)CCN(Cc2cc(C(F)(F)F)n[nH]2)CC1
InChIInChI=1S/C9H12F3N3O2S.C2HF3O2/c10-9(11,12)8-5-7(13-14-8)6-15-1-3-18(16,17)4-2-15;3-2(4,5)1(6)7/h5H,1-4,6H2,(H,13,14);(H,6,7)
InChIKeyUJABBRLEQJGXRT-UHFFFAOYSA-N
XLogP1.29
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide (CID 171321276) is 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is O=C(O)C(F)(F)F.O=S1(=O)CCN(Cc2cc(C(F)(F)F)n[nH]2)CC1.
What is the InChIKey of 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is UJABBRLEQJGXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O2S.C2HF3O2/c10-9(11,12)8-5-7(13-14-8)6-15-1-3-18(16,17)4-2-15;3-2(4,5)1(6)7/h5H,1-4,6H2,(H,13,14);(H,6,7).
What are the key properties of 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide?
2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 397.30 g/mol, XLogP of 1.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroacetic acid;4-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 171321276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).