4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile

C13H15F3N2 — CID 90830391

IUPAC4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(C(F)(F)C2=CC=C(F)CC2)CCNCC1
InChIInChI=1S/C13H15F3N2/c14-11-3-1-10(2-4-11)13(15,16)12(9-17)5-7-18-8-6-12/h1,3,18H,2,4-8H2
InChIKeyYGBATYWRTTUZAA-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.09
Rot. Bonds2

About 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile

4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile (PubChem CID 90830391) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
PubChem CID90830391
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile
SMILESN#CC1(C(F)(F)C2=CC=C(F)CC2)CCNCC1
InChIInChI=1S/C13H15F3N2/c14-11-3-1-10(2-4-11)13(15,16)12(9-17)5-7-18-8-6-12/h1,3,18H,2,4-8H2
InChIKeyYGBATYWRTTUZAA-UHFFFAOYSA-N
XLogP3.09
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
The IUPAC name of 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile (CID 90830391) is 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile is N#CC1(C(F)(F)C2=CC=C(F)CC2)CCNCC1.
What is the InChIKey of 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
The InChIKey is YGBATYWRTTUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c14-11-3-1-10(2-4-11)13(15,16)12(9-17)5-7-18-8-6-12/h1,3,18H,2,4-8H2.
What are the key properties of 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile?
4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile has a molecular weight of 256.27 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[difluoro-(4-fluorocyclohexa-1,3-dien-1-yl)methyl]piperidine-4-carbonitrile is sourced from PubChem (CID 90830391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).