1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine

C13H19F2N — CID 123953860

IUPAC1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine
SMILESCC1C=C(F)C(CN2CCCCC2)=C(F)C1
InChIInChI=1S/C13H19F2N/c1-10-7-12(14)11(13(15)8-10)9-16-5-3-2-4-6-16/h7,10H,2-6,8-9H2,1H3
InChIKeyOEALQKJMCDDTAW-UHFFFAOYSA-N
MW227.30 g/mol
LogP3.59
Rot. Bonds2

About 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine

1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine (PubChem CID 123953860) has the molecular formula C13H19F2N and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine.

Molecular Properties

Compound Name1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine
PubChem CID123953860
Molecular FormulaC13H19F2N
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine
SMILESCC1C=C(F)C(CN2CCCCC2)=C(F)C1
InChIInChI=1S/C13H19F2N/c1-10-7-12(14)11(13(15)8-10)9-16-5-3-2-4-6-16/h7,10H,2-6,8-9H2,1H3
InChIKeyOEALQKJMCDDTAW-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine?
The IUPAC name of 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine (CID 123953860) is 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine.
What is the SMILES notation for 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine?
The canonical SMILES for 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine is CC1C=C(F)C(CN2CCCCC2)=C(F)C1.
What is the InChIKey of 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine?
The InChIKey is OEALQKJMCDDTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N/c1-10-7-12(14)11(13(15)8-10)9-16-5-3-2-4-6-16/h7,10H,2-6,8-9H2,1H3.
What are the key properties of 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine?
1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine has a molecular weight of 227.30 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine is sourced from PubChem (CID 123953860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).