2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate

C12H13F3N2O3S — CID 61068829

IUPAC2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-20-11(19)17-4-2-16(3-5-17)10(18)9-1-6-21-7-9/h1,6-7H,2-5,8H2
InChIKeyWYTJZUVSSDXRHB-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.20
Rot. Bonds2

About 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate

2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate (PubChem CID 61068829) has the molecular formula C12H13F3N2O3S and a molecular weight of 322.31 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate
PubChem CID61068829
Molecular FormulaC12H13F3N2O3S
Molecular Weight322.31 g/mol
Exact Mass322.06
IUPAC Name2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate
SMILESO=C(OCC(F)(F)F)N1CCN(C(=O)c2ccsc2)CC1
InChIInChI=1S/C12H13F3N2O3S/c13-12(14,15)8-20-11(19)17-4-2-16(3-5-17)10(18)9-1-6-21-7-9/h1,6-7H,2-5,8H2
InChIKeyWYTJZUVSSDXRHB-UHFFFAOYSA-N
XLogP2.20
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate (CID 61068829) is 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate is O=C(OCC(F)(F)F)N1CCN(C(=O)c2ccsc2)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is WYTJZUVSSDXRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3S/c13-12(14,15)8-20-11(19)17-4-2-16(3-5-17)10(18)9-1-6-21-7-9/h1,6-7H,2-5,8H2.
What are the key properties of 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 322.31 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-(thiophene-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 61068829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).