(3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one

C12H10F6N2O2 — CID 146168291

IUPAC(3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one
SMILESO=C(/C=C1/CN(c2coc(C(F)(F)F)c2)CCN1)C(F)(F)F
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)9(21)3-7-5-20(2-1-19-7)8-4-10(22-6-8)12(16,17)18/h3-4,6,19H,1-2,5H2/b7-3-
InChIKeyGSTCPNQJBQGUHE-CLTKARDFSA-N
MW328.21 g/mol
LogP2.72
Rot. Bonds2

About (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one

(3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one (PubChem CID 146168291) has the molecular formula C12H10F6N2O2 and a molecular weight of 328.21 g/mol. Its IUPAC name is (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one.

Molecular Properties

Compound Name(3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one
PubChem CID146168291
Molecular FormulaC12H10F6N2O2
Molecular Weight328.21 g/mol
Exact Mass328.06
IUPAC Name(3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one
SMILESO=C(/C=C1/CN(c2coc(C(F)(F)F)c2)CCN1)C(F)(F)F
InChIInChI=1S/C12H10F6N2O2/c13-11(14,15)9(21)3-7-5-20(2-1-19-7)8-4-10(22-6-8)12(16,17)18/h3-4,6,19H,1-2,5H2/b7-3-
InChIKeyGSTCPNQJBQGUHE-CLTKARDFSA-N
XLogP2.72
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one?
The IUPAC name of (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one (CID 146168291) is (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one.
What is the SMILES notation for (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one?
The canonical SMILES for (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one is O=C(/C=C1/CN(c2coc(C(F)(F)F)c2)CCN1)C(F)(F)F.
What is the InChIKey of (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one?
The InChIKey is GSTCPNQJBQGUHE-CLTKARDFSA-N. The full InChI is InChI=1S/C12H10F6N2O2/c13-11(14,15)9(21)3-7-5-20(2-1-19-7)8-4-10(22-6-8)12(16,17)18/h3-4,6,19H,1-2,5H2/b7-3-.
What are the key properties of (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one?
(3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one has a molecular weight of 328.21 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1,1,1-trifluoro-3-[4-[5-(trifluoromethyl)furan-3-yl]piperazin-2-ylidene]propan-2-one is sourced from PubChem (CID 146168291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).