1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile

C10H13F2N3O2 — CID 106493065

IUPAC1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CC1CC(F)(F)C(=O)O1
InChIInChI=1S/C10H13F2N3O2/c11-10(12)3-8(17-9(10)16)6-15-2-1-14-5-7(15)4-13/h7-8,14H,1-3,5-6H2
InChIKeyLGYRVLHHFABKDS-UHFFFAOYSA-N
MW245.23 g/mol
LogP-0.27
Rot. Bonds2

About 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile

1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile (PubChem CID 106493065) has the molecular formula C10H13F2N3O2 and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile.

Molecular Properties

Compound Name1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile
PubChem CID106493065
Molecular FormulaC10H13F2N3O2
Molecular Weight245.23 g/mol
Exact Mass245.10
IUPAC Name1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile
SMILESN#CC1CNCCN1CC1CC(F)(F)C(=O)O1
InChIInChI=1S/C10H13F2N3O2/c11-10(12)3-8(17-9(10)16)6-15-2-1-14-5-7(15)4-13/h7-8,14H,1-3,5-6H2
InChIKeyLGYRVLHHFABKDS-UHFFFAOYSA-N
XLogP-0.27
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-methyloxolan-2-yl)methyl]piperazine-2-carbonitrile
CID 103136172
1-[(4-methylmorpholin-2-yl)methyl]piperazine-2-carbonitrile
CID 79183062
1-(oxan-4-ylmethyl)piperazine-2-carbonitrile
CID 79085955
1-[(1,3-dioxoisoindol-2-yl)methyl]piperazine-2-carbonitrile
CID 79086319
1-(2-hydroxyethyl)piperazine-2-carbonitrile
CID 79085109
1-(2-methylpropyl)piperazine-2-carbonitrile
CID 79085427
1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]piperazine-2-carbonitrile
CID 79085240
1-(2-cyclopropylethyl)piperazine-2-carbonitrile
CID 79085569
1-(2-bicyclo[2.2.1]heptanylmethyl)piperazine-2-carbonitrile
CID 79558167
3-(2-cyanopiperazin-1-yl)propanamide
CID 79086609
1-[2-(trifluoromethoxy)ethyl]piperazine-2-carbonitrile
CID 79086405
3,3-difluoro-5-[[2-[2-(methylamino)ethyl]piperidin-1-yl]methyl]oxolan-2-one
CID 106493037

Frequently Asked Questions

What is the IUPAC name of 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile?
The IUPAC name of 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile (CID 106493065) is 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile.
What is the SMILES notation for 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile?
The canonical SMILES for 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile is N#CC1CNCCN1CC1CC(F)(F)C(=O)O1.
What is the InChIKey of 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile?
The InChIKey is LGYRVLHHFABKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2N3O2/c11-10(12)3-8(17-9(10)16)6-15-2-1-14-5-7(15)4-13/h7-8,14H,1-3,5-6H2.
What are the key properties of 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile?
1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile has a molecular weight of 245.23 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,4-difluoro-5-oxooxolan-2-yl)methyl]piperazine-2-carbonitrile is sourced from PubChem (CID 106493065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).