5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile

C25H31FN2O — CID 141382191

IUPAC5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3)c(C#N)c2)CC1
InChIInChI=1S/C25H31FN2O/c1-3-25(26,4-2)19-28-14-12-20(13-15-28)18-29-23-10-11-24(22(16-23)17-27)21-8-6-5-7-9-21/h5-11,16,20H,3-4,12-15,18-19H2,1-2H3
InChIKeyGCSZTXPZPJZSRW-UHFFFAOYSA-N
MW394.53 g/mol
LogP5.84
Rot. Bonds8

About 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile

5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile (PubChem CID 141382191) has the molecular formula C25H31FN2O and a molecular weight of 394.53 g/mol. Its IUPAC name is 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile.

Molecular Properties

Compound Name5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
PubChem CID141382191
Molecular FormulaC25H31FN2O
Molecular Weight394.53 g/mol
Exact Mass394.24
IUPAC Name5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile
SMILESCCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3)c(C#N)c2)CC1
InChIInChI=1S/C25H31FN2O/c1-3-25(26,4-2)19-28-14-12-20(13-15-28)18-29-23-10-11-24(22(16-23)17-27)21-8-6-5-7-9-21/h5-11,16,20H,3-4,12-15,18-19H2,1-2H3
InChIKeyGCSZTXPZPJZSRW-UHFFFAOYSA-N
XLogP5.84
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.53
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile?
The IUPAC name of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile (CID 141382191) is 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile.
What is the SMILES notation for 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile?
The canonical SMILES for 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile is CCC(F)(CC)CN1CCC(COc2ccc(-c3ccccc3)c(C#N)c2)CC1.
What is the InChIKey of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile?
The InChIKey is GCSZTXPZPJZSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O/c1-3-25(26,4-2)19-28-14-12-20(13-15-28)18-29-23-10-11-24(22(16-23)17-27)21-8-6-5-7-9-21/h5-11,16,20H,3-4,12-15,18-19H2,1-2H3.
What are the key properties of 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile?
5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile has a molecular weight of 394.53 g/mol, XLogP of 5.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]methoxy]-2-phenylbenzonitrile is sourced from PubChem (CID 141382191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).