2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile

C17H19FN2O — CID 171940048

IUPAC2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
SMILESCN1C2CCC1CC(C(=O)c1ccc(F)c(CC#N)c1)C2
InChIInChI=1S/C17H19FN2O/c1-20-14-3-4-15(20)10-13(9-14)17(21)12-2-5-16(18)11(8-12)6-7-19/h2,5,8,13-15H,3-4,6,9-10H2,1H3
InChIKeyYWQAOFVVJSITAC-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.95
Rot. Bonds3

About 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile

2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile (PubChem CID 171940048) has the molecular formula C17H19FN2O and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
PubChem CID171940048
Molecular FormulaC17H19FN2O
Molecular Weight286.35 g/mol
Exact Mass286.15
IUPAC Name2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
SMILESCN1C2CCC1CC(C(=O)c1ccc(F)c(CC#N)c1)C2
InChIInChI=1S/C17H19FN2O/c1-20-14-3-4-15(20)10-13(9-14)17(21)12-2-5-16(18)11(8-12)6-7-19/h2,5,8,13-15H,3-4,6,9-10H2,1H3
InChIKeyYWQAOFVVJSITAC-UHFFFAOYSA-N
XLogP2.95
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946784
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940061
benzyl 3-[3-(cyanomethyl)-4-fluorobenzoyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940062
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261
4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954263
[4-(difluoromethyl)phenyl]-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171947669
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-[3-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
9H-fluoren-2-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171939300
5-fluoro-2-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946619
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-propan-2-ylphenyl)methanone
CID 171947769

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile (CID 171940048) is 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile is CN1C2CCC1CC(C(=O)c1ccc(F)c(CC#N)c1)C2.
What is the InChIKey of 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
The InChIKey is YWQAOFVVJSITAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O/c1-20-14-3-4-15(20)10-13(9-14)17(21)12-2-5-16(18)11(8-12)6-7-19/h2,5,8,13-15H,3-4,6,9-10H2,1H3.
What are the key properties of 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile?
2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile has a molecular weight of 286.35 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile is sourced from PubChem (CID 171940048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).