3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

C15H20F2N2 — CID 81491116

IUPAC3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(c1ccc(F)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H20F2N2/c1-10(14-5-2-11(16)8-15(14)17)19-7-6-12-3-4-13(9-19)18-12/h2,5,8,10,12-13,18H,3-4,6-7,9H2,1H3
InChIKeyKRQLGEAQADKHMM-UHFFFAOYSA-N
MW266.33 g/mol
LogP2.85
Rot. Bonds2

About 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane

3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81491116) has the molecular formula C15H20F2N2 and a molecular weight of 266.33 g/mol. Its IUPAC name is 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81491116
Molecular FormulaC15H20F2N2
Molecular Weight266.33 g/mol
Exact Mass266.16
IUPAC Name3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(c1ccc(F)cc1F)N1CCC2CCC(C1)N2
InChIInChI=1S/C15H20F2N2/c1-10(14-5-2-11(16)8-15(14)17)19-7-6-12-3-4-13(9-19)18-12/h2,5,8,10,12-13,18H,3-4,6-7,9H2,1H3
InChIKeyKRQLGEAQADKHMM-UHFFFAOYSA-N
XLogP2.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane (CID 81491116) is 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is CC(c1ccc(F)cc1F)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KRQLGEAQADKHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2/c1-10(14-5-2-11(16)8-15(14)17)19-7-6-12-3-4-13(9-19)18-12/h2,5,8,10,12-13,18H,3-4,6-7,9H2,1H3.
What are the key properties of 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane?
3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 266.33 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-difluorophenyl)ethyl]-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81491116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).