1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone

C14H16F2N2O3 — CID 170862154

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C14H16F2N2O3/c1-17-4-6-18(7-5-17)9-11(19)10-2-3-12-13(8-10)21-14(15,16)20-12/h2-3,8H,4-7,9H2,1H3
InChIKeyFUSHUVWXCRZXHA-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.44
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 170862154) has the molecular formula C14H16F2N2O3 and a molecular weight of 298.29 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID170862154
Molecular FormulaC14H16F2N2O3
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(CC(=O)c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C14H16F2N2O3/c1-17-4-6-18(7-5-17)9-11(19)10-2-3-12-13(8-10)21-14(15,16)20-12/h2-3,8H,4-7,9H2,1H3
InChIKeyFUSHUVWXCRZXHA-UHFFFAOYSA-N
XLogP1.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82260997
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
1-(3,5-difluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861605
4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-oxobutanoic acid
CID 116998299
3-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 170861612
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetic acid
CID 117331845
2-(4-methylpiperazin-1-yl)-1-(3,4,5-trifluorophenyl)ethanone
CID 170861659
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-oxoacetamide
CID 116998331
1-dibenzothiophen-2-yl-2-(4-methylpiperazin-1-yl)ethanone
CID 170861445
1-(3-amino-4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 82164279
N-[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl]acetamide
CID 14852210

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone (CID 170862154) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone is CN1CCN(CC(=O)c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FUSHUVWXCRZXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O3/c1-17-4-6-18(7-5-17)9-11(19)10-2-3-12-13(8-10)21-14(15,16)20-12/h2-3,8H,4-7,9H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 298.29 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 170862154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).