2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

C16H19FN2O — CID 171954263

IUPAC2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESCN1C2CCC1CC(O)(c1ccc(F)c(CC#N)c1)C2
InChIInChI=1S/C16H19FN2O/c1-19-13-3-4-14(19)10-16(20,9-13)12-2-5-15(17)11(8-12)6-7-18/h2,5,8,13-14,20H,3-4,6,9-10H2,1H3
InChIKeySJENJGVKEIYGFF-UHFFFAOYSA-N
MW274.34 g/mol
LogP2.34
Rot. Bonds2

About 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (PubChem CID 171954263) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
PubChem CID171954263
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESCN1C2CCC1CC(O)(c1ccc(F)c(CC#N)c1)C2
InChIInChI=1S/C16H19FN2O/c1-19-13-3-4-14(19)10-16(20,9-13)12-2-5-15(17)11(8-12)6-7-18/h2,5,8,13-14,20H,3-4,6,9-10H2,1H3
InChIKeySJENJGVKEIYGFF-UHFFFAOYSA-N
XLogP2.34
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954264
9H-fluoren-9-ylmethyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954265
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960877
2-fluoro-5-(7-hydroxy-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)benzonitrile
CID 171960986
2-[2-fluoro-5-(8-methyl-8-azabicyclo[3.2.1]octane-3-carbonyl)phenyl]acetonitrile
CID 171940048
3-(4-fluoro-3-methoxyphenyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961446
3-[(2-fluorophenyl)methyl]-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171959060
8-methyl-3-(2,4,6-trifluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962515
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
3-fluoro-4-[(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methyl]benzonitrile
CID 171954248
3-(2-fluoro-5-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol
CID 171961585

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (CID 171954263) is 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is CN1C2CCC1CC(O)(c1ccc(F)c(CC#N)c1)C2.
What is the InChIKey of 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The InChIKey is SJENJGVKEIYGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-19-13-3-4-14(19)10-16(20,9-13)12-2-5-15(17)11(8-12)6-7-18/h2,5,8,13-14,20H,3-4,6,9-10H2,1H3.
What are the key properties of 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile has a molecular weight of 274.34 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-(3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).