2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile

C16H19FN2O — CID 171960877

IUPAC2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESCN1C2CCCC1CC(O)(c1ccc(C#N)c(F)c1)C2
InChIInChI=1S/C16H19FN2O/c1-19-13-3-2-4-14(19)9-16(20,8-13)12-6-5-11(10-18)15(17)7-12/h5-7,13-14,20H,2-4,8-9H2,1H3
InChIKeyCDWPABONYMBPJC-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.53
Rot. Bonds1

About 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile

2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile (PubChem CID 171960877) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
PubChem CID171960877
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
SMILESCN1C2CCCC1CC(O)(c1ccc(C#N)c(F)c1)C2
InChIInChI=1S/C16H19FN2O/c1-19-13-3-2-4-14(19)9-16(20,8-13)12-6-5-11(10-18)15(17)7-12/h5-7,13-14,20H,2-4,8-9H2,1H3
InChIKeyCDWPABONYMBPJC-UHFFFAOYSA-N
XLogP2.53
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluoro-3-methoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961446
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
CID 171960986
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171954263
tert-butyl 7-(4-cyano-3-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960889
9-methyl-3-(2,3,4-trifluorophenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962475
9-methyl-3-(4-prop-1-en-2-ylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962081
3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954248
9-methyl-3-[3-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171955706
tert-butyl 3-(4-cyano-3-methylphenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960579
9-methyl-3-[4-(trifluoromethoxy)phenyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171963371
2-fluoro-4-(1-fluoro-2-hydroxycyclopentyl)benzonitrile
CID 118469344

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The IUPAC name of 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile (CID 171960877) is 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile.
What is the SMILES notation for 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The canonical SMILES for 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile is CN1C2CCCC1CC(O)(c1ccc(C#N)c(F)c1)C2.
What is the InChIKey of 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
The InChIKey is CDWPABONYMBPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-19-13-3-2-4-14(19)9-16(20,8-13)12-6-5-11(10-18)15(17)7-12/h5-7,13-14,20H,2-4,8-9H2,1H3.
What are the key properties of 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile?
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile has a molecular weight of 274.34 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile is sourced from PubChem (CID 171960877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).