5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile

C21H19FN2 — CID 171971806

IUPAC5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=CC3CCC(C2)N3Cc2ccccc2)ccc1F
InChIInChI=1S/C21H19FN2/c22-21-9-6-16(10-18(21)13-23)17-11-19-7-8-20(12-17)24(19)14-15-4-2-1-3-5-15/h1-6,9-11,19-20H,7-8,12,14H2
InChIKeyPZUXHUYYTOUKDQ-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.52
Rot. Bonds3

About 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile

5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile (PubChem CID 171971806) has the molecular formula C21H19FN2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
PubChem CID171971806
Molecular FormulaC21H19FN2
Molecular Weight318.40 g/mol
Exact Mass318.15
IUPAC Name5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=CC3CCC(C2)N3Cc2ccccc2)ccc1F
InChIInChI=1S/C21H19FN2/c22-21-9-6-16(10-18(21)13-23)17-11-19-7-8-20(12-17)24(19)14-15-4-2-1-3-5-15/h1-6,9-11,19-20H,7-8,12,14H2
InChIKeyPZUXHUYYTOUKDQ-UHFFFAOYSA-N
XLogP4.52
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
CID 171970037
4-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-N,N-diphenylaniline
CID 171966604
8-benzyl-3-(4-nitrophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971789
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
6-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoline
CID 171970824
8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
8-benzyl-3-(2-chloro-4-pyridinyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973277
8-benzyl-3-dibenzofuran-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171968586
8-benzyl-3-(2,5-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972923
8-benzyl-3-[4-methoxy-3-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]oct-2-ene
CID 171969114

Frequently Asked Questions

What is the IUPAC name of 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile?
The IUPAC name of 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile (CID 171971806) is 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile?
The canonical SMILES for 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile is N#Cc1cc(C2=CC3CCC(C2)N3Cc2ccccc2)ccc1F.
What is the InChIKey of 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile?
The InChIKey is PZUXHUYYTOUKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2/c22-21-9-6-16(10-18(21)13-23)17-11-19-7-8-20(12-17)24(19)14-15-4-2-1-3-5-15/h1-6,9-11,19-20H,7-8,12,14H2.
What are the key properties of 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile?
5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile has a molecular weight of 318.40 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 171971806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).