2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile

C17H19FN2O — CID 171940007

IUPAC2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)C2CC3CCCC(C2)N3)c(F)c1
InChIInChI=1S/C17H19FN2O/c18-16-8-11(6-7-19)4-5-15(16)17(21)12-9-13-2-1-3-14(10-12)20-13/h4-5,8,12-14,20H,1-3,6,9-10H2
InChIKeyMGLUPJCECKIQFO-UHFFFAOYSA-N
MW286.35 g/mol
LogP3.00
Rot. Bonds3

About 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile

2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile (PubChem CID 171940007) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile
PubChem CID171940007
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile
SMILESN#CCc1ccc(C(=O)C2CC3CCCC(C2)N3)c(F)c1
InChIInChI=1S/C17H19FN2O/c18-16-8-11(6-7-19)4-5-15(16)17(21)12-9-13-2-1-3-14(10-12)20-13/h4-5,8,12-14,20H,1-3,6,9-10H2
InChIKeyMGLUPJCECKIQFO-UHFFFAOYSA-N
XLogP3.00
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-[4-(cyanomethyl)-2-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940012
2-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-4,5-difluorobenzonitrile
CID 171939832
8-azabicyclo[3.2.1]octan-3-yl-(2-fluoro-4-methylphenyl)methanone
CID 171944944
4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-methylbenzonitrile
CID 171946293
9-azabicyclo[3.3.1]nonan-3-yl-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 171949519
9-azabicyclo[3.3.1]nonan-3-yl-(4-ethylphenyl)methanone
CID 171944685
9-azabicyclo[3.3.1]nonan-3-yl-(2,3,5,6-tetrafluorophenyl)methanone
CID 171941147
8-azabicyclo[3.2.1]octan-3-yl-(2,4-difluoro-5-methylphenyl)methanone
CID 171947643
2-[4-(cyclobutanecarbonyl)phenyl]acetonitrile
CID 21431782
9-azabicyclo[3.3.1]nonan-3-yl-(2-phenylphenyl)methanone
CID 171943255
8-azabicyclo[3.2.1]octan-3-yl-(4-fluoronaphthalen-1-yl)methanone
CID 171949009
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile?
The IUPAC name of 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile (CID 171940007) is 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile.
What is the SMILES notation for 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile?
The canonical SMILES for 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile is N#CCc1ccc(C(=O)C2CC3CCCC(C2)N3)c(F)c1.
What is the InChIKey of 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile?
The InChIKey is MGLUPJCECKIQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c18-16-8-11(6-7-19)4-5-15(16)17(21)12-9-13-2-1-3-14(10-12)20-13/h4-5,8,12-14,20H,1-3,6,9-10H2.
What are the key properties of 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile?
2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile has a molecular weight of 286.35 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-azabicyclo[3.3.1]nonane-3-carbonyl)-3-fluorophenyl]acetonitrile is sourced from PubChem (CID 171940007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).