2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline

C13H16F2N2 — CID 115558875

IUPAC2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1N1CC2CCCC2C1
InChIInChI=1S/C13H16F2N2/c14-10-4-5-11(16)13(12(10)15)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,16H2
InChIKeyASTOPROFKZNFTB-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.78
Rot. Bonds1

About 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline

2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline (PubChem CID 115558875) has the molecular formula C13H16F2N2 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline.

Molecular Properties

Compound Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline
PubChem CID115558875
Molecular FormulaC13H16F2N2
Molecular Weight238.28 g/mol
Exact Mass238.13
IUPAC Name2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline
SMILESNc1ccc(F)c(F)c1N1CC2CCCC2C1
InChIInChI=1S/C13H16F2N2/c14-10-4-5-11(16)13(12(10)15)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,16H2
InChIKeyASTOPROFKZNFTB-UHFFFAOYSA-N
XLogP2.78
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline?
The IUPAC name of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline (CID 115558875) is 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline.
What is the SMILES notation for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline?
The canonical SMILES for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline is Nc1ccc(F)c(F)c1N1CC2CCCC2C1.
What is the InChIKey of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline?
The InChIKey is ASTOPROFKZNFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2/c14-10-4-5-11(16)13(12(10)15)17-6-8-2-1-3-9(8)7-17/h4-5,8-9H,1-3,6-7,16H2.
What are the key properties of 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline?
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline has a molecular weight of 238.28 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,4-difluoroaniline is sourced from PubChem (CID 115558875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).