1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C14H15F5N2 — CID 102681551

IUPAC1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1c(F)c(F)c(CN2CCCC3CNCC32)c(F)c1F
InChIInChI=1S/C14H15F5N2/c15-10-8(11(16)13(18)14(19)12(10)17)6-21-3-1-2-7-4-20-5-9(7)21/h7,9,20H,1-6H2
InChIKeyDDFCMDWXWFHGIX-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.57
Rot. Bonds2

About 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102681551) has the molecular formula C14H15F5N2 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102681551
Molecular FormulaC14H15F5N2
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1c(F)c(F)c(CN2CCCC3CNCC32)c(F)c1F
InChIInChI=1S/C14H15F5N2/c15-10-8(11(16)13(18)14(19)12(10)17)6-21-3-1-2-7-4-20-5-9(7)21/h7,9,20H,1-6H2
InChIKeyDDFCMDWXWFHGIX-UHFFFAOYSA-N
XLogP2.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,2,2-trifluoroethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681427
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
1-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678165
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile
CID 102681313
1-[(3-propan-2-ylimidazol-4-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678053
1-[(5-bromothiophen-2-yl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678151
1-[2-(4-fluorophenoxy)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681408
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
1-(2-propan-2-yloxyethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681888

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102681551) is 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Fc1c(F)c(F)c(CN2CCCC3CNCC32)c(F)c1F.
What is the InChIKey of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is DDFCMDWXWFHGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F5N2/c15-10-8(11(16)13(18)14(19)12(10)17)6-21-3-1-2-7-4-20-5-9(7)21/h7,9,20H,1-6H2.
What are the key properties of 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 306.28 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 1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102681551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).