4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile

C8H7F5N2O — CID 135016391

IUPAC4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile
SMILESN#CC1CN(C(=O)C(F)(F)F)CCC1(F)F
InChIInChI=1S/C8H7F5N2O/c9-7(10)1-2-15(4-5(7)3-14)6(16)8(11,12)13/h5H,1-2,4H2
InChIKeyWXMBPQJSLBMGAG-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.56
Rot. Bonds

About 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile

4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile (PubChem CID 135016391) has the molecular formula C8H7F5N2O and a molecular weight of 242.15 g/mol. Its IUPAC name is 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile.

Molecular Properties

Compound Name4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile
PubChem CID135016391
Molecular FormulaC8H7F5N2O
Molecular Weight242.15 g/mol
Exact Mass242.05
IUPAC Name4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile
SMILESN#CC1CN(C(=O)C(F)(F)F)CCC1(F)F
InChIInChI=1S/C8H7F5N2O/c9-7(10)1-2-15(4-5(7)3-14)6(16)8(11,12)13/h5H,1-2,4H2
InChIKeyWXMBPQJSLBMGAG-UHFFFAOYSA-N
XLogP1.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile?
The IUPAC name of 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile (CID 135016391) is 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile.
What is the SMILES notation for 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile?
The canonical SMILES for 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile is N#CC1CN(C(=O)C(F)(F)F)CCC1(F)F.
What is the InChIKey of 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile?
The InChIKey is WXMBPQJSLBMGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O/c9-7(10)1-2-15(4-5(7)3-14)6(16)8(11,12)13/h5H,1-2,4H2.
What are the key properties of 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile?
4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile has a molecular weight of 242.15 g/mol, XLogP of 1.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-1-(2,2,2-trifluoroacetyl)piperidine-3-carbonitrile is sourced from PubChem (CID 135016391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).