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

C17H24F2N2 — CID 70814042

IUPAC1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCC(F)(F)C3)C=C2)C1
InChIInChI=1S/C17H24F2N2/c1-2-20-10-14-9-16(14,11-20)13-3-5-15(6-4-13)21-8-7-17(18,19)12-21/h3-5,14-15H,2,6-12H2,1H3
InChIKeyBINARQVQGSRDLL-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.92
Rot. Bonds3

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

1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (PubChem CID 70814042) has the molecular formula C17H24F2N2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
PubChem CID70814042
Molecular FormulaC17H24F2N2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane
SMILESCCN1CC2CC2(C2=CCC(N3CCC(F)(F)C3)C=C2)C1
InChIInChI=1S/C17H24F2N2/c1-2-20-10-14-9-16(14,11-20)13-3-5-15(6-4-13)21-8-7-17(18,19)12-21/h3-5,14-15H,2,6-12H2,1H3
InChIKeyBINARQVQGSRDLL-UHFFFAOYSA-N
XLogP2.92
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane (CID 70814042) is 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is CCN1CC2CC2(C2=CCC(N3CCC(F)(F)C3)C=C2)C1.
What is the InChIKey of 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
The InChIKey is BINARQVQGSRDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2/c1-2-20-10-14-9-16(14,11-20)13-3-5-15(6-4-13)21-8-7-17(18,19)12-21/h3-5,14-15H,2,6-12H2,1H3.
What are the key properties of 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane?
1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane has a molecular weight of 294.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoropyrrolidin-1-yl)cyclohexa-1,5-dien-1-yl]-3-ethyl-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 70814042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).