2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile

C23H23FN2 — CID 171970037

IUPAC2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1F
InChIInChI=1S/C23H23FN2/c24-23-15-19(10-9-18(23)11-12-25)20-13-21-7-4-8-22(14-20)26(21)16-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,15,21-22H,4,7-8,11,14,16H2
InChIKeyBEQKGTUAPYWKMY-UHFFFAOYSA-N
MW346.45 g/mol
LogP5.10
Rot. Bonds4

About 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile

2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile (PubChem CID 171970037) has the molecular formula C23H23FN2 and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
PubChem CID171970037
Molecular FormulaC23H23FN2
Molecular Weight346.45 g/mol
Exact Mass346.18
IUPAC Name2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1F
InChIInChI=1S/C23H23FN2/c24-23-15-19(10-9-18(23)11-12-25)20-13-21-7-4-8-22(14-20)26(21)16-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,15,21-22H,4,7-8,11,14,16H2
InChIKeyBEQKGTUAPYWKMY-UHFFFAOYSA-N
XLogP5.10
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.45
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile?
The IUPAC name of 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile (CID 171970037) is 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile is N#CCc1ccc(C2=CC3CCCC(C2)N3Cc2ccccc2)cc1F.
What is the InChIKey of 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile?
The InChIKey is BEQKGTUAPYWKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2/c24-23-15-19(10-9-18(23)11-12-25)20-13-21-7-4-8-22(14-20)26(21)16-17-5-2-1-3-6-17/h1-3,5-6,9-10,13,15,21-22H,4,7-8,11,14,16H2.
What are the key properties of 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile?
2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile has a molecular weight of 346.45 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-benzyl-9-azabicyclo[3.3.1]non-2-en-3-yl)-2-fluorophenyl]acetonitrile is sourced from PubChem (CID 171970037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).