2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

C12H15F2N3O — CID 103515239

IUPAC2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(C(F)F)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C12H15F2N3O/c13-11(14)12(18)17-7-5-16(6-8-17)9-10-1-3-15-4-2-10/h1-4,11H,5-9H2
InChIKeyKSMSKEKSFNNQEQ-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.99
Rot. Bonds3

About 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone

2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 103515239) has the molecular formula C12H15F2N3O and a molecular weight of 255.27 g/mol. Its IUPAC name is 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
PubChem CID103515239
Molecular FormulaC12H15F2N3O
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
SMILESO=C(C(F)F)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C12H15F2N3O/c13-11(14)12(18)17-7-5-16(6-8-17)9-10-1-3-15-4-2-10/h1-4,11H,5-9H2
InChIKeyKSMSKEKSFNNQEQ-UHFFFAOYSA-N
XLogP0.99
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-oxo-4-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butanamide
CID 60938311
(2S)-2-methylsulfonyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 94027968
5-amino-2-methyl-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]pentan-1-one
CID 104684308
1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 60953087
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
1-[(2R)-3-methyl-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]butan-2-yl]pyrrolidin-2-one
CID 95302662
cyclohexyl-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 78798588
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
2-(2-fluorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone
CID 110709172
2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 69182291
2-(4-phenylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-1-one
CID 55606778

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone (CID 103515239) is 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is O=C(C(F)F)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
The InChIKey is KSMSKEKSFNNQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N3O/c13-11(14)12(18)17-7-5-16(6-8-17)9-10-1-3-15-4-2-10/h1-4,11H,5-9H2.
What are the key properties of 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone?
2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 255.27 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 103515239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).