N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine

C24H24F4N2 — CID 163165740

IUPACN,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine
SMILESC#CC1CN2CCC1CC2CN(Cc1ccc(F)c(F)c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H24F4N2/c1-2-18-14-30-8-7-19(18)11-20(30)15-29(12-16-3-5-21(25)23(27)9-16)13-17-4-6-22(26)24(28)10-17/h1,3-6,9-10,18-20H,7-8,11-15H2
InChIKeySQGSGEDHRPNMGD-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.59
Rot. Bonds6

About N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine

N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine (PubChem CID 163165740) has the molecular formula C24H24F4N2 and a molecular weight of 416.46 g/mol. Its IUPAC name is N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine.

Molecular Properties

Compound NameN,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine
PubChem CID163165740
Molecular FormulaC24H24F4N2
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC NameN,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine
SMILESC#CC1CN2CCC1CC2CN(Cc1ccc(F)c(F)c1)Cc1ccc(F)c(F)c1
InChIInChI=1S/C24H24F4N2/c1-2-18-14-30-8-7-19(18)11-20(30)15-29(12-16-3-5-21(25)23(27)9-16)13-17-4-6-22(26)24(28)10-17/h1,3-6,9-10,18-20H,7-8,11-15H2
InChIKeySQGSGEDHRPNMGD-UHFFFAOYSA-N
XLogP4.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine?
The IUPAC name of N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine (CID 163165740) is N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine.
What is the SMILES notation for N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine?
The canonical SMILES for N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine is C#CC1CN2CCC1CC2CN(Cc1ccc(F)c(F)c1)Cc1ccc(F)c(F)c1.
What is the InChIKey of N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine?
The InChIKey is SQGSGEDHRPNMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2/c1-2-18-14-30-8-7-19(18)11-20(30)15-29(12-16-3-5-21(25)23(27)9-16)13-17-4-6-22(26)24(28)10-17/h1,3-6,9-10,18-20H,7-8,11-15H2.
What are the key properties of N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine?
N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine has a molecular weight of 416.46 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(3,4-difluorophenyl)methyl]-1-(5-ethynyl-1-azabicyclo[2.2.2]octan-2-yl)methanamine is sourced from PubChem (CID 163165740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).