2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile

C10H12F2N2O — CID 90459366

IUPAC2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile
SMILESCC(F)(F)C(=O)N1CCC(=CC#N)CC1
InChIInChI=1S/C10H12F2N2O/c1-10(11,12)9(15)14-6-3-8(2-5-13)4-7-14/h2H,3-4,6-7H2,1H3
InChIKeyAMZCSRXCCNPTPG-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.71
Rot. Bonds1

About 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile

2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile (PubChem CID 90459366) has the molecular formula C10H12F2N2O and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile.

Molecular Properties

Compound Name2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile
PubChem CID90459366
Molecular FormulaC10H12F2N2O
Molecular Weight214.22 g/mol
Exact Mass214.09
IUPAC Name2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile
SMILESCC(F)(F)C(=O)N1CCC(=CC#N)CC1
InChIInChI=1S/C10H12F2N2O/c1-10(11,12)9(15)14-6-3-8(2-5-13)4-7-14/h2H,3-4,6-7H2,1H3
InChIKeyAMZCSRXCCNPTPG-UHFFFAOYSA-N
XLogP1.71
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
ethyl (3Z)-3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 69037044
2-(1-benzoylpiperidin-4-ylidene)acetonitrile
CID 117063993
2,2-difluoro-1-piperazin-1-ylpropan-1-one
CID 116840399
tert-butyl 4-prop-2-ynylidenepiperidine-1-carboxylate
CID 86661548
acetonitrile;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate
CID 157481942
2-(1-methylsulfonylpiperidin-4-ylidene)acetonitrile
CID 130490687
acetic acid;2-piperidin-4-ylideneacetonitrile
CID 174764175
tert-butyl 6-(cyanomethylidene)-1,4-oxazepane-4-carboxylate
CID 171640499
[3-(cyanomethylidene)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174764107
2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanenitrile;ethene
CID 144507445
2-(4-tert-butylcyclohexylidene)acetonitrile
CID 10749813

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile?
The IUPAC name of 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile (CID 90459366) is 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile.
What is the SMILES notation for 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile?
The canonical SMILES for 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile is CC(F)(F)C(=O)N1CCC(=CC#N)CC1.
What is the InChIKey of 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile?
The InChIKey is AMZCSRXCCNPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O/c1-10(11,12)9(15)14-6-3-8(2-5-13)4-7-14/h2H,3-4,6-7H2,1H3.
What are the key properties of 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile?
2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile has a molecular weight of 214.22 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,2-difluoropropanoyl)piperidin-4-ylidene]acetonitrile is sourced from PubChem (CID 90459366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).