4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile

C18H11F5N2O2 — CID 167313200

IUPAC4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile
SMILESN#Cc1cn(C23CC(C(F)(F)F)(C2)C3)cc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H11F5N2O2/c19-17(20,21)15-7-16(8-15,9-15)25-5-10(4-24)12(6-25)11-2-1-3-13-14(11)27-18(22,23)26-13/h1-3,5-6H,7-9H2
InChIKeyNNPFSTYTRUNQFA-UHFFFAOYSA-N
MW382.29 g/mol
LogP4.79
Rot. Bonds2

About 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile

4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile (PubChem CID 167313200) has the molecular formula C18H11F5N2O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile
PubChem CID167313200
Molecular FormulaC18H11F5N2O2
Molecular Weight382.29 g/mol
Exact Mass382.07
IUPAC Name4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile
SMILESN#Cc1cn(C23CC(C(F)(F)F)(C2)C3)cc1-c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H11F5N2O2/c19-17(20,21)15-7-16(8-15,9-15)25-5-10(4-24)12(6-25)11-2-1-3-13-14(11)27-18(22,23)26-13/h1-3,5-6H,7-9H2
InChIKeyNNPFSTYTRUNQFA-UHFFFAOYSA-N
XLogP4.79
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.29
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile?
The IUPAC name of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile (CID 167313200) is 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile.
What is the SMILES notation for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile?
The canonical SMILES for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile is N#Cc1cn(C23CC(C(F)(F)F)(C2)C3)cc1-c1cccc2c1OC(F)(F)O2.
What is the InChIKey of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile?
The InChIKey is NNPFSTYTRUNQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O2/c19-17(20,21)15-7-16(8-15,9-15)25-5-10(4-24)12(6-25)11-2-1-3-13-14(11)27-18(22,23)26-13/h1-3,5-6H,7-9H2.
What are the key properties of 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile?
4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile has a molecular weight of 382.29 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-1,3-benzodioxol-4-yl)-1-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pyrrole-3-carbonitrile is sourced from PubChem (CID 167313200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).