4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile

C21H21FN2O — CID 171960871

IUPAC4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCC(C2)N3Cc2ccccc2)cc1F
InChIInChI=1S/C21H21FN2O/c22-20-10-17(7-6-16(20)13-23)21(25)11-18-8-9-19(12-21)24(18)14-15-4-2-1-3-5-15/h1-7,10,18-19,25H,8-9,11-12,14H2
InChIKeySINVAUXUZHQRPN-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.71
Rot. Bonds3

About 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile

4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile (PubChem CID 171960871) has the molecular formula C21H21FN2O and a molecular weight of 336.41 g/mol. Its IUPAC name is 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
PubChem CID171960871
Molecular FormulaC21H21FN2O
Molecular Weight336.41 g/mol
Exact Mass336.16
IUPAC Name4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
SMILESN#Cc1ccc(C2(O)CC3CCC(C2)N3Cc2ccccc2)cc1F
InChIInChI=1S/C21H21FN2O/c22-20-10-17(7-6-16(20)13-23)21(25)11-18-8-9-19(12-21)24(18)14-15-4-2-1-3-5-15/h1-7,10,18-19,25H,8-9,11-12,14H2
InChIKeySINVAUXUZHQRPN-UHFFFAOYSA-N
XLogP3.71
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile with MolForge

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Related Compounds

8-benzyl-3-[3-fluoro-4-(trifluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171956781
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
2-fluoro-4-(3-hydroxy-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzonitrile
CID 171960877
2-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-4-methoxybenzonitrile
CID 171953892
8-benzyl-3-(3,4-difluoro-5-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171954789
8-benzyl-3-(2,2-difluoro-1,3-benzodioxol-5-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171962992
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
CID 171954058
8-benzyl-3-(4-methoxy-3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 171961415
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
8-benzyl-3-[2-(trifluoromethyl)-4-pyridinyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954342
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
8-benzyl-3-[(3,4-difluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171961758

Frequently Asked Questions

What is the IUPAC name of 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile?
The IUPAC name of 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile (CID 171960871) is 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile.
What is the SMILES notation for 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile?
The canonical SMILES for 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile is N#Cc1ccc(C2(O)CC3CCC(C2)N3Cc2ccccc2)cc1F.
What is the InChIKey of 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile?
The InChIKey is SINVAUXUZHQRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O/c22-20-10-17(7-6-16(20)13-23)21(25)11-18-8-9-19(12-21)24(18)14-15-4-2-1-3-5-15/h1-7,10,18-19,25H,8-9,11-12,14H2.
What are the key properties of 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile?
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile has a molecular weight of 336.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile is sourced from PubChem (CID 171960871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).