4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile

C21H20F3N3 — CID 134791610

IUPAC4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CCC(C2)N3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3N3/c22-21(23,24)17-5-7-18(8-6-17)27-19-9-10-20(27)14-26(13-19)12-16-3-1-15(11-25)2-4-16/h1-8,19-20H,9-10,12-14H2
InChIKeyIIXZAJCGSRPVAW-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.43
Rot. Bonds3

About 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile

4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile (PubChem CID 134791610) has the molecular formula C21H20F3N3 and a molecular weight of 371.41 g/mol. Its IUPAC name is 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
PubChem CID134791610
Molecular FormulaC21H20F3N3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3CCC(C2)N3c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H20F3N3/c22-21(23,24)17-5-7-18(8-6-17)27-19-9-10-20(27)14-26(13-19)12-16-3-1-15(11-25)2-4-16/h1-8,19-20H,9-10,12-14H2
InChIKeyIIXZAJCGSRPVAW-UHFFFAOYSA-N
XLogP4.43
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
CID 134787747
4-[[3-(dimethylamino)azetidin-1-yl]methyl]benzonitrile
CID 118001381
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884
4-(3,8-diazabicyclo[3.2.1]octan-8-yl)benzonitrile;dihydrochloride
CID 164578551
4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 78930300
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775
4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)benzonitrile
CID 25248763
4-[3-[3-[(4-fluorophenyl)methyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propylamino]benzonitrile
CID 22235360
4-[[4-[2-[4-(trifluoromethyl)phenoxy]acetyl]piperazin-1-yl]methyl]benzonitrile
CID 46488101
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 55355626
[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanamine
CID 55209715
4-[[4-(trifluoromethyl)phenyl]methyl]morpholine-2-carbonitrile
CID 78946009

Frequently Asked Questions

What is the IUPAC name of 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile (CID 134791610) is 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3CCC(C2)N3c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile?
The InChIKey is IIXZAJCGSRPVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3/c22-21(23,24)17-5-7-18(8-6-17)27-19-9-10-20(27)14-26(13-19)12-16-3-1-15(11-25)2-4-16/h1-8,19-20H,9-10,12-14H2.
What are the key properties of 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile?
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile has a molecular weight of 371.41 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 134791610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).