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

C14H18ClFN2 — CID 102678143

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1ccc(CN2CCCC3CNCC32)cc1Cl
InChIInChI=1S/C14H18ClFN2/c15-12-6-10(3-4-13(12)16)9-18-5-1-2-11-7-17-8-14(11)18/h3-4,6,11,14,17H,1-2,5,7-9H2
InChIKeyUCPMYFPNOQQICZ-UHFFFAOYSA-N
MW268.76 g/mol
LogP2.66
Rot. Bonds2

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

1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678143) has the molecular formula C14H18ClFN2 and a molecular weight of 268.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678143
Molecular FormulaC14H18ClFN2
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESFc1ccc(CN2CCCC3CNCC32)cc1Cl
InChIInChI=1S/C14H18ClFN2/c15-12-6-10(3-4-13(12)16)9-18-5-1-2-11-7-17-8-14(11)18/h3-4,6,11,14,17H,1-2,5,7-9H2
InChIKeyUCPMYFPNOQQICZ-UHFFFAOYSA-N
XLogP2.66
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-2-cyclopropylpiperazine
CID 103041760
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
1-[(3-fluoro-4-nitrophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681754
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677898
1-[(4-chloro-3-fluorophenyl)methyl]-2-cyclohexylpiperazine
CID 107888446
2-(bromomethyl)-1-[(3-chloro-4-fluorophenyl)methyl]pyrrolidine
CID 103041371
1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
1-[(4-pyrazol-1-ylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681260
1-[(3-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)piperidine
CID 103041314
1-[(2,3,4,5,6-pentafluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681551
3-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-5-fluorobenzonitrile
CID 102681313

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678143) is 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is Fc1ccc(CN2CCCC3CNCC32)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is UCPMYFPNOQQICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN2/c15-12-6-10(3-4-13(12)16)9-18-5-1-2-11-7-17-8-14(11)18/h3-4,6,11,14,17H,1-2,5,7-9H2.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 268.76 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).