1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone

C17H17FN2O3 — CID 975414

IUPAC1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1
InChIInChI=1S/C17H17FN2O3/c1-12(21)13-4-5-15(14(18)11-13)19-6-8-20(9-7-19)17(22)16-3-2-10-23-16/h2-5,10-11H,6-9H2,1H3
InChIKeyPVELINLRHHCFTD-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.58
Rot. Bonds3

About 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone

1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 975414) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone
PubChem CID975414
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1
InChIInChI=1S/C17H17FN2O3/c1-12(21)13-4-5-15(14(18)11-13)19-6-8-20(9-7-19)17(22)16-3-2-10-23-16/h2-5,10-11H,6-9H2,1H3
InChIKeyPVELINLRHHCFTD-UHFFFAOYSA-N
XLogP2.58
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone (CID 975414) is 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(C(=O)c3ccco3)CC2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is PVELINLRHHCFTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-12(21)13-4-5-15(14(18)11-13)19-6-8-20(9-7-19)17(22)16-3-2-10-23-16/h2-5,10-11H,6-9H2,1H3.
What are the key properties of 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone?
1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 316.33 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-(furan-2-carbonyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 975414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).