1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane

C18H26F2N2 — CID 70813978

IUPAC1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCC(F)(F)CC3)C=C2)C1
InChIInChI=1S/C18H26F2N2/c1-2-21-12-15-11-17(15,13-21)14-3-5-16(6-4-14)22-9-7-18(19,20)8-10-22/h3-5,15-16H,2,6-13H2,1H3
InChIKeyHRIVYRLXEQHLQC-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane

1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 70813978) has the molecular formula C18H26F2N2 and a molecular weight of 308.42 g/mol. Its IUPAC name is 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
PubChem CID70813978
Molecular FormulaC18H26F2N2
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCC(F)(F)CC3)C=C2)C1
InChIInChI=1S/C18H26F2N2/c1-2-21-12-15-11-17(15,13-21)14-3-5-16(6-4-14)22-9-7-18(19,20)8-10-22/h3-5,15-16H,2,6-13H2,1H3
InChIKeyHRIVYRLXEQHLQC-UHFFFAOYSA-N
XLogP3.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (CID 70813978) is 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is CCN1CC2CC2(C2=CCC(N3CCC(F)(F)CC3)C=C2)C1.
What is the InChIKey of 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is HRIVYRLXEQHLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N2/c1-2-21-12-15-11-17(15,13-21)14-3-5-16(6-4-14)22-9-7-18(19,20)8-10-22/h3-5,15-16H,2,6-13H2,1H3.
What are the key properties of 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 308.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4-difluoropiperidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70813978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).