4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile

C22H21F3N2O — CID 173110381

IUPAC4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3C(CCc4cccc(OC(F)(F)F)c4)C3C2)cc1
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)28-18-3-1-2-15(10-18)8-9-19-20-13-27(14-21(19)20)12-17-6-4-16(11-26)5-7-17/h1-7,10,19-21H,8-9,12-14H2
InChIKeyFGIYUQHSEYONSN-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.77
Rot. Bonds6

About 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile

4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile (PubChem CID 173110381) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile
PubChem CID173110381
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CC3C(CCc4cccc(OC(F)(F)F)c4)C3C2)cc1
InChIInChI=1S/C22H21F3N2O/c23-22(24,25)28-18-3-1-2-15(10-18)8-9-19-20-13-27(14-21(19)20)12-17-6-4-16(11-26)5-7-17/h1-7,10,19-21H,8-9,12-14H2
InChIKeyFGIYUQHSEYONSN-UHFFFAOYSA-N
XLogP4.77
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile with MolForge

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Related Compounds

3-cyclopentyl-6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexane
CID 173110524
[3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
CID 154254660
[3-[(3,5-dimethylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl-[[3-(trifluoromethoxy)phenyl]methyl]azanide
CID 159966552
1-[3-(furan-3-ylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470887
1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 103840745
2-[3-(trifluoromethoxy)phenyl]acetonitrile
CID 517906
1-[3-(cyclopropylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 68777875
5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 122125387
4-[(1-benzylazetidin-3-yl)methoxy]benzonitrile
CID 141369171
1-[3-(2-methylpropyl)-3-azabicyclo[3.1.0]hexan-6-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]methanamine
CID 69470902
1-[[4-[[3-cyano-5-(trifluoromethoxy)phenyl]methoxy]phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930875
1-(3-chlorobutyl)-3-(trifluoromethoxy)benzene
CID 64515626

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile (CID 173110381) is 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile is N#Cc1ccc(CN2CC3C(CCc4cccc(OC(F)(F)F)c4)C3C2)cc1.
What is the InChIKey of 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile?
The InChIKey is FGIYUQHSEYONSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c23-22(24,25)28-18-3-1-2-15(10-18)8-9-19-20-13-27(14-21(19)20)12-17-6-4-16(11-26)5-7-17/h1-7,10,19-21H,8-9,12-14H2.
What are the key properties of 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile?
4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile has a molecular weight of 386.42 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[2-[3-(trifluoromethoxy)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]benzonitrile is sourced from PubChem (CID 173110381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).