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

C16H17FN2O — CID 171946784

IUPAC2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCN1C2CCC1CC(C(=O)c1ccc(F)c(C#N)c1)C2
InChIInChI=1S/C16H17FN2O/c1-19-13-3-4-14(19)8-11(7-13)16(20)10-2-5-15(17)12(6-10)9-18/h2,5-6,11,13-14H,3-4,7-8H2,1H3
InChIKeyLIUIGBWRHGKDGJ-UHFFFAOYSA-N
MW272.32 g/mol
LogP2.75
Rot. Bonds2

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

2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (PubChem CID 171946784) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
PubChem CID171946784
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
SMILESCN1C2CCC1CC(C(=O)c1ccc(F)c(C#N)c1)C2
InChIInChI=1S/C16H17FN2O/c1-19-13-3-4-14(19)8-11(7-13)16(20)10-2-5-15(17)12(6-10)9-18/h2,5-6,11,13-14H,3-4,7-8H2,1H3
InChIKeyLIUIGBWRHGKDGJ-UHFFFAOYSA-N
XLogP2.75
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
CID 171940048
5-(8-benzyl-8-azabicyclo[3.2.1]octane-3-carbonyl)-2-fluorobenzonitrile
CID 171946788
4-fluoro-3-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile
CID 171946734
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3,4,5-trifluorophenyl)methanone
CID 171948261
[4-(difluoromethyl)phenyl]-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171947669
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-methyl-4-(trifluoromethyl)phenyl]methanone
CID 171949885
3-fluoro-4-(9-methyl-9-azabicyclo[3.3.1]nonane-3-carbonyl)benzonitrile
CID 171946719
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(3-propan-2-ylphenyl)methanone
CID 171947769
4-fluoro-3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)benzonitrile
CID 171946753
9H-fluoren-2-yl-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methanone
CID 171939300
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-propan-2-yloxyphenyl)methanone
CID 115997723

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The IUPAC name of 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile (CID 171946784) is 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile.
What is the SMILES notation for 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The canonical SMILES for 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is CN1C2CCC1CC(C(=O)c1ccc(F)c(C#N)c1)C2.
What is the InChIKey of 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
The InChIKey is LIUIGBWRHGKDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O/c1-19-13-3-4-14(19)8-11(7-13)16(20)10-2-5-15(17)12(6-10)9-18/h2,5-6,11,13-14H,3-4,7-8H2,1H3.
What are the key properties of 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile?
2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile has a molecular weight of 272.32 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)benzonitrile is sourced from PubChem (CID 171946784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).