2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine

C13H18F2N2 — CID 123495117

IUPAC2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
SMILESFC1=C(C2CC3CNCCC3N2)C(F)CC=C1
InChIInChI=1S/C13H18F2N2/c14-9-2-1-3-10(15)13(9)12-6-8-7-16-5-4-11(8)17-12/h1-2,8,10-12,16-17H,3-7H2
InChIKeyBJSCBMKTHRYIAG-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.85
Rot. Bonds1

About 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine

2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine (PubChem CID 123495117) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
PubChem CID123495117
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine
SMILESFC1=C(C2CC3CNCCC3N2)C(F)CC=C1
InChIInChI=1S/C13H18F2N2/c14-9-2-1-3-10(15)13(9)12-6-8-7-16-5-4-11(8)17-12/h1-2,8,10-12,16-17H,3-7H2
InChIKeyBJSCBMKTHRYIAG-UHFFFAOYSA-N
XLogP1.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine with MolForge

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Related Compounds

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CID 70842087
5-fluoro-3-[(1-methylpiperidin-4-yl)methyl]-3a,7a-dihydro-1H-indole
CID 70921115
5-[2-(6-Fluorocyclohexa-1,3-dien-1-yl)-1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl]-4-methylhexan-2-imine
CID 123398382
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-3,3a,4,5,6,7-hexahydro-2H-pyrrolo[3,2-c]pyridine
CID 123527109
6-fluoro-2,3,4,4b,8a,9-hexahydro-1H-carbazole
CID 140333498
2,4-difluoro-5-(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-methylidenecyclohexa-2,4-dien-1-amine
CID 163646793
(4,6-Difluorocyclohexa-1,3-dien-1-yl)-(1-methylpyrrolidin-3-yl)methanamine
CID 163864428
3-[[5-ethenyl-2-ethyl-4-(1-fluoroethenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8-azabicyclo[3.2.1]octane
CID 164867886
6-(Trifluoromethyl)-2,3,4,4A,8,8A,9,9A-octahydro-1H-carbazole
CID 71413298
2,3,4,8,9,9b-hexahydro-1H-indeno[1,2-c]pyridin-8-amine
CID 69711007
2,3,4,4a,5,5a,9a,9b-octahydro-1H-pyrido[4,3-b]indole
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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The IUPAC name of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine (CID 123495117) is 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine is FC1=C(C2CC3CNCCC3N2)C(F)CC=C1.
What is the InChIKey of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
The InChIKey is BJSCBMKTHRYIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c14-9-2-1-3-10(15)13(9)12-6-8-7-16-5-4-11(8)17-12/h1-2,8,10-12,16-17H,3-7H2.
What are the key properties of 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine?
2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine has a molecular weight of 240.30 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorocyclohexa-1,3-dien-1-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123495117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).