2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

C15H17FN2O — CID 171954137

IUPAC2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)cc1C1(O)CC2CCC(C1)N2
InChIInChI=1S/C15H17FN2O/c16-11-2-1-10(5-6-17)14(7-11)15(19)8-12-3-4-13(9-15)18-12/h1-2,7,12-13,18-19H,3-5,8-9H2
InChIKeyIBONKWMULCUVMB-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.99
Rot. Bonds2

About 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile

2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (PubChem CID 171954137) has the molecular formula C15H17FN2O and a molecular weight of 260.31 g/mol. Its IUPAC name is 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
PubChem CID171954137
Molecular FormulaC15H17FN2O
Molecular Weight260.31 g/mol
Exact Mass260.13
IUPAC Name2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(F)cc1C1(O)CC2CCC(C1)N2
InChIInChI=1S/C15H17FN2O/c16-11-2-1-10(5-6-17)14(7-11)15(19)8-12-3-4-13(9-15)18-12/h1-2,7,12-13,18-19H,3-5,8-9H2
InChIKeyIBONKWMULCUVMB-UHFFFAOYSA-N
XLogP1.99
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxy-5-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171955105
2-[4-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile
CID 171960541
3-[(2-chloro-4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 65145900
3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 54595081
3-fluoro-3-(5-fluoro-2-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 112564470
4,5-difluoro-2-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171954047
3-(4-fluoro-2-methoxyphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171961519
7-(5-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171959249
7-[2-(cyclopropylmethoxy)-5-fluorophenyl]-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171957442
4-(3-hydroxy-9-azabicyclo[3.3.1]nonan-3-yl)-3-(trifluoromethyl)benzonitrile
CID 171956711
3-[(5-fluoro-2-methylphenyl)methyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 171962325
4-fluoro-2-(3-hydroxy-9-thiabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960782

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile (CID 171954137) is 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is N#CCc1ccc(F)cc1C1(O)CC2CCC(C1)N2.
What is the InChIKey of 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
The InChIKey is IBONKWMULCUVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O/c16-11-2-1-10(5-6-17)14(7-11)15(19)8-12-3-4-13(9-15)18-12/h1-2,7,12-13,18-19H,3-5,8-9H2.
What are the key properties of 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile?
2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile has a molecular weight of 260.31 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 171954137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).