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

C15H16F3N3 — CID 102683469

IUPAC4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC3CCCNC3C2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3/c16-15(17,18)13-6-12(4-3-10(13)7-19)21-8-11-2-1-5-20-14(11)9-21/h3-4,6,11,14,20H,1-2,5,8-9H2
InChIKeyWFUUSDCGJVXVEN-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.77
Rot. Bonds1

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

4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 102683469) has the molecular formula C15H16F3N3 and a molecular weight of 295.31 g/mol. Its IUPAC name is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID102683469
Molecular FormulaC15H16F3N3
Molecular Weight295.31 g/mol
Exact Mass295.13
IUPAC Name4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC3CCCNC3C2)cc1C(F)(F)F
InChIInChI=1S/C15H16F3N3/c16-15(17,18)13-6-12(4-3-10(13)7-19)21-8-11-2-1-5-20-14(11)9-21/h3-4,6,11,14,20H,1-2,5,8-9H2
InChIKeyWFUUSDCGJVXVEN-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

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

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Related Compounds

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-5-(trifluoromethyl)benzonitrile
CID 102683443
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-5-chlorobenzonitrile
CID 102683821
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
CID 64945131
4-[3-(hydroxymethyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 146064882
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-[4-(hydroxymethyl)piperidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 43320702
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-nitroaniline
CID 106750014
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile (CID 102683469) is 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC3CCCNC3C2)cc1C(F)(F)F.
What is the InChIKey of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WFUUSDCGJVXVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N3/c16-15(17,18)13-6-12(4-3-10(13)7-19)21-8-11-2-1-5-20-14(11)9-21/h3-4,6,11,14,20H,1-2,5,8-9H2.
What are the key properties of 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile?
4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(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 4-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 102683469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).