1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone

C15H20F2N2O — CID 63634971

IUPAC1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(F)c(F)c2)CC1(C)C
InChIInChI=1S/C15H20F2N2O/c1-15(2)10-19(7-6-18(15)3)9-14(20)11-4-5-12(16)13(17)8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyBKMHVZPQAFCBQR-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.17
Rot. Bonds3

About 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone

1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (PubChem CID 63634971) has the molecular formula C15H20F2N2O and a molecular weight of 282.33 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
PubChem CID63634971
Molecular FormulaC15H20F2N2O
Molecular Weight282.33 g/mol
Exact Mass282.15
IUPAC Name1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc(F)c(F)c2)CC1(C)C
InChIInChI=1S/C15H20F2N2O/c1-15(2)10-19(7-6-18(15)3)9-14(20)11-4-5-12(16)13(17)8-11/h4-5,8H,6-7,9-10H2,1-3H3
InChIKeyBKMHVZPQAFCBQR-UHFFFAOYSA-N
XLogP2.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone (CID 63634971) is 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc(F)c(F)c2)CC1(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
The InChIKey is BKMHVZPQAFCBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O/c1-15(2)10-19(7-6-18(15)3)9-14(20)11-4-5-12(16)13(17)8-11/h4-5,8H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone?
1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone has a molecular weight of 282.33 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63634971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).