4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde

C13H14F2N2O2 — CID 82123258

IUPAC4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CC(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H14F2N2O2/c14-10-1-2-12(15)11(7-10)13(19)8-16-3-5-17(9-18)6-4-16/h1-2,7,9H,3-6,8H2
InChIKeyVXUAGKHDPFNABR-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.92
Rot. Bonds4

About 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde

4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde (PubChem CID 82123258) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde
PubChem CID82123258
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CC(=O)c2cc(F)ccc2F)CC1
InChIInChI=1S/C13H14F2N2O2/c14-10-1-2-12(15)11(7-10)13(19)8-16-3-5-17(9-18)6-4-16/h1-2,7,9H,3-6,8H2
InChIKeyVXUAGKHDPFNABR-UHFFFAOYSA-N
XLogP0.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-2-morpholin-4-ylethanone
CID 43219461
1-(2,5-difluorophenyl)-2-thiomorpholin-4-ylethanone
CID 62053520
1-(2,5-difluorophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 62206765
2-(4-aminopiperidin-1-yl)-1-(2,5-difluorophenyl)ethanone
CID 62029769
1-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43219785
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(2,5-difluorophenyl)ethanone
CID 43228979
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
1-(2,5-difluorophenyl)-2-(2-methylmorpholin-4-yl)ethanone
CID 43794572
1-(2,5-difluorophenyl)-2-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102960397
1-(2,5-difluorophenyl)-2-(2-ethylpiperidin-1-yl)ethanone
CID 43219345

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde (CID 82123258) is 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde is O=CN1CCN(CC(=O)c2cc(F)ccc2F)CC1.
What is the InChIKey of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
The InChIKey is VXUAGKHDPFNABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-10-1-2-12(15)11(7-10)13(19)8-16-3-5-17(9-18)6-4-16/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde?
4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde has a molecular weight of 268.26 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 82123258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).