3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

C14H21F3N2 — CID 102894764

IUPAC3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESFC(F)(F)C1=CCN(CC2NCC3CCCC32)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)11-4-6-19(7-5-11)9-13-12-3-1-2-10(12)8-18-13/h4,10,12-13,18H,1-3,5-9H2
InChIKeyYKZACAXUJQEWDU-UHFFFAOYSA-N
MW274.33 g/mol
LogP2.57
Rot. Bonds2

About 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole

3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (PubChem CID 102894764) has the molecular formula C14H21F3N2 and a molecular weight of 274.33 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
PubChem CID102894764
Molecular FormulaC14H21F3N2
Molecular Weight274.33 g/mol
Exact Mass274.17
IUPAC Name3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
SMILESFC(F)(F)C1=CCN(CC2NCC3CCCC32)CC1
InChIInChI=1S/C14H21F3N2/c15-14(16,17)11-4-6-19(7-5-11)9-13-12-3-1-2-10(12)8-18-13/h4,10,12-13,18H,1-3,5-9H2
InChIKeyYKZACAXUJQEWDU-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole with MolForge

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Related Compounds

5-[(3,3-Difluorocyclopentyl)methyl]-1,2,3,6-tetrahydropyridin-3-amine
CID 165456527
5-[(2,2-Difluorocyclopentyl)methyl]-1,2,3,6-tetrahydropyridin-3-amine
CID 165749719
3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894757
3-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894759
3-[(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 102894762
3-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole
CID 106314954

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The IUPAC name of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole (CID 102894764) is 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The canonical SMILES for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is FC(F)(F)C1=CCN(CC2NCC3CCCC32)CC1.
What is the InChIKey of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
The InChIKey is YKZACAXUJQEWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2/c15-14(16,17)11-4-6-19(7-5-11)9-13-12-3-1-2-10(12)8-18-13/h4,10,12-13,18H,1-3,5-9H2.
What are the key properties of 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole?
3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole has a molecular weight of 274.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 102894764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).