1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol

C16H14F6N4O3S — CID 52944118

IUPAC1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C16H14F6N4O3S/c17-15(18,19)14(27,16(20,21)22)12-9-23-13(30-12)25-7-5-24(6-8-25)10-1-3-11(4-2-10)26(28)29/h1-4,9,27H,5-8H2
InChIKeyLREVIJYCPJFWRX-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.69
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (PubChem CID 52944118) has the molecular formula C16H14F6N4O3S and a molecular weight of 456.37 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
PubChem CID52944118
Molecular FormulaC16H14F6N4O3S
Molecular Weight456.37 g/mol
Exact Mass456.07
IUPAC Name1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol
SMILESO=[N+]([O-])c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1
InChIInChI=1S/C16H14F6N4O3S/c17-15(18,19)14(27,16(20,21)22)12-9-23-13(30-12)25-7-5-24(6-8-25)10-1-3-11(4-2-10)26(28)29/h1-4,9,27H,5-8H2
InChIKeyLREVIJYCPJFWRX-UHFFFAOYSA-N
XLogP3.69
TPSA82.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol (CID 52944118) is 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is O=[N+]([O-])c1ccc(N2CCN(c3ncc(C(O)(C(F)(F)F)C(F)(F)F)s3)CC2)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
The InChIKey is LREVIJYCPJFWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F6N4O3S/c17-15(18,19)14(27,16(20,21)22)12-9-23-13(30-12)25-7-5-24(6-8-25)10-1-3-11(4-2-10)26(28)29/h1-4,9,27H,5-8H2.
What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol?
1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol has a molecular weight of 456.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoro-2-[2-[4-(4-nitrophenyl)piperazin-1-yl]-1,3-thiazol-5-yl]propan-2-ol is sourced from PubChem (CID 52944118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).