2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile

C15H16F3N3 — CID 102683443

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC2CCCNC2C1
InChIInChI=1S/C15H16F3N3/c16-15(17,18)12-3-4-14(11(6-12)7-19)21-8-10-2-1-5-20-13(10)9-21/h3-4,6,10,13,20H,1-2,5,8-9H2
InChIKeyKDRCBWSTFHQYPI-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.77
Rot. Bonds1

About 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile (PubChem CID 102683443) has the molecular formula C15H16F3N3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile
PubChem CID102683443
Molecular FormulaC15H16F3N3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1N1CC2CCCNC2C1
InChIInChI=1S/C15H16F3N3/c16-15(17,18)12-3-4-14(11(6-12)7-19)21-8-10-2-1-5-20-13(10)9-21/h3-4,6,10,13,20H,1-2,5,8-9H2
InChIKeyKDRCBWSTFHQYPI-UHFFFAOYSA-N
XLogP2.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile (CID 102683443) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1N1CC2CCCNC2C1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile?
The InChIKey is KDRCBWSTFHQYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3/c16-15(17,18)12-3-4-14(11(6-12)7-19)21-8-10-2-1-5-20-13(10)9-21/h3-4,6,10,13,20H,1-2,5,8-9H2.
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile has a molecular weight of 295.31 g/mol, XLogP of 2.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102683443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).