4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile

C15H16F2N2 — CID 79929567

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H16F2N2/c16-12-7-10(9-18)8-13(17)15(12)19-6-5-11-3-1-2-4-14(11)19/h7-8,11,14H,1-6H2
InChIKeyUOOMAHVQTFSTQZ-UHFFFAOYSA-N
MW262.30 g/mol
LogP3.61
Rot. Bonds1

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile (PubChem CID 79929567) has the molecular formula C15H16F2N2 and a molecular weight of 262.30 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
PubChem CID79929567
Molecular FormulaC15H16F2N2
Molecular Weight262.30 g/mol
Exact Mass262.13
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H16F2N2/c16-12-7-10(9-18)8-13(17)15(12)19-6-5-11-3-1-2-4-14(11)19/h7-8,11,14H,1-6H2
InChIKeyUOOMAHVQTFSTQZ-UHFFFAOYSA-N
XLogP3.61
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile (CID 79929567) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile is N#Cc1cc(F)c(N2CCC3CCCCC32)c(F)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile?
The InChIKey is UOOMAHVQTFSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N2/c16-12-7-10(9-18)8-13(17)15(12)19-6-5-11-3-1-2-4-14(11)19/h7-8,11,14H,1-6H2.
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile has a molecular weight of 262.30 g/mol, XLogP of 3.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile is sourced from PubChem (CID 79929567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).