1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate

C21H22F2N2O2 — CID 69276269

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(F)c(F)c1)OC1CN2CCC1CC2
InChIInChI=1S/C21H22F2N2O2/c22-17-6-5-14(12-18(17)23)11-16-3-1-2-4-19(16)24-21(26)27-20-13-25-9-7-15(20)8-10-25/h1-6,12,15,20H,7-11,13H2,(H,24,26)
InChIKeyBIWSPFWMUPMBPR-UHFFFAOYSA-N
MW372.42 g/mol
LogP4.20
Rot. Bonds4

About 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate

1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate (PubChem CID 69276269) has the molecular formula C21H22F2N2O2 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
PubChem CID69276269
Molecular FormulaC21H22F2N2O2
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate
SMILESO=C(Nc1ccccc1Cc1ccc(F)c(F)c1)OC1CN2CCC1CC2
InChIInChI=1S/C21H22F2N2O2/c22-17-6-5-14(12-18(17)23)11-16-3-1-2-4-19(16)24-21(26)27-20-13-25-9-7-15(20)8-10-25/h1-6,12,15,20H,7-11,13H2,(H,24,26)
InChIKeyBIWSPFWMUPMBPR-UHFFFAOYSA-N
XLogP4.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
CID 59291273
1-azabicyclo[2.2.2]octan-3-yl N-[2-(naphthalen-1-ylmethylsulfanyl)phenyl]carbamate
CID 20628594
1-azabicyclo[2.2.2]octan-3-yl N-(2-phenylsulfanylphenyl)carbamate;hydrochloride
CID 22375671
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-benzylcarbamate
CID 144638928
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927846
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-(3-methylphenyl)carbamate
CID 6927848
1-azabicyclo[2.2.2]octan-3-yl N-(4-methyl-2-phenylphenyl)carbamate
CID 59291298
[1-(2-phenylethyl)-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
CID 69276164
[1-[2-(2-fluorophenyl)sulfanylethyl]-1-azoniabicyclo[2.2.2]octan-3-yl] N-[2-[(4-fluorophenyl)methyl]phenyl]carbamate
CID 69276169
1-azabicyclo[2.2.2]octan-3-yl N-[2-[2-fluoro-5-(2-methylpropyl)phenyl]propan-2-yl]carbamate
CID 131733403
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-(3,4-dichlorophenyl)-4-fluorophenyl]carbamate
CID 138711343
1-azabicyclo[2.2.2]octan-3-yl N-[4-fluoro-2-(5-methylthiophen-2-yl)phenyl]carbamate
CID 142602428

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate (CID 69276269) is 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate is O=C(Nc1ccccc1Cc1ccc(F)c(F)c1)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate?
The InChIKey is BIWSPFWMUPMBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O2/c22-17-6-5-14(12-18(17)23)11-16-3-1-2-4-19(16)24-21(26)27-20-13-25-9-7-15(20)8-10-25/h1-6,12,15,20H,7-11,13H2,(H,24,26).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate has a molecular weight of 372.42 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-[2-[(3,4-difluorophenyl)methyl]phenyl]carbamate is sourced from PubChem (CID 69276269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).