4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C9H17FN2 — CID 118906451

IUPAC4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1CC2C(F)CCN(C)C2C1
InChIInChI=1S/C9H17FN2/c1-11-5-7-8(10)3-4-12(2)9(7)6-11/h7-9H,3-6H2,1-2H3
InChIKeyIZQSDIOXZVMJGT-UHFFFAOYSA-N
MW172.25 g/mol
LogP0.59
Rot. Bonds

About 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 118906451) has the molecular formula C9H17FN2 and a molecular weight of 172.25 g/mol. Its IUPAC name is 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID118906451
Molecular FormulaC9H17FN2
Molecular Weight172.25 g/mol
Exact Mass172.14
IUPAC Name4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1CC2C(F)CCN(C)C2C1
InChIInChI=1S/C9H17FN2/c1-11-5-7-8(10)3-4-12(2)9(7)6-11/h7-9H,3-6H2,1-2H3
InChIKeyIZQSDIOXZVMJGT-UHFFFAOYSA-N
XLogP0.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.25
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-methyl-octahydro-1H-pyrrolo(3,4-b)pyridine
CID 1519490
cis-1-Methyloctahydropyrrolo[3,4-b]pyridine
CID 59676679
3-(fluoromethyl)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 59215858
6-(3-Fluoropropyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682072
6-(2-Fluoroethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682226
4-[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]-1-methylpiperidine
CID 118303186
6-tert-butyl-4-fluoro-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
CID 118901673
(3S)-3-ethyl-1-[2-[(3S)-3-fluoropyrrolidin-1-yl]ethyl]piperidine
CID 122545830
(3S)-3-ethyl-1-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]piperidine
CID 122545831
4-[1-(2-Fluoroethyl)pyrrolidin-2-yl]-1-methylpiperidine
CID 123212309
1-(2-fluoroethyl)-6-methyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine
CID 130629155
(7S,8aS)-7-fluoro-2-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 140943223

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 118906451) is 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CN1CC2C(F)CCN(C)C2C1.
What is the InChIKey of 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is IZQSDIOXZVMJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN2/c1-11-5-7-8(10)3-4-12(2)9(7)6-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 172.25 g/mol, XLogP of 0.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1,6-dimethyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 118906451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).