4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole

C8H13F2N — CID 130611944

IUPAC4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1CC2CCC(F)(F)C2C1
InChIInChI=1S/C8H13F2N/c1-11-4-6-2-3-8(9,10)7(6)5-11/h6-7H,2-5H2,1H3
InChIKeyKGZRUNQYQJUGNX-UHFFFAOYSA-N
MW161.19 g/mol
LogP1.59
Rot. Bonds

About 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole

4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (PubChem CID 130611944) has the molecular formula C8H13F2N and a molecular weight of 161.19 g/mol. Its IUPAC name is 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.

Molecular Properties

Compound Name4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
PubChem CID130611944
Molecular FormulaC8H13F2N
Molecular Weight161.19 g/mol
Exact Mass161.10
IUPAC Name4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole
SMILESCN1CC2CCC(F)(F)C2C1
InChIInChI=1S/C8H13F2N/c1-11-4-6-2-3-8(9,10)7(6)5-11/h6-7H,2-5H2,1H3
InChIKeyKGZRUNQYQJUGNX-UHFFFAOYSA-N
XLogP1.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.19
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The IUPAC name of 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole (CID 130611944) is 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole.
What is the SMILES notation for 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The canonical SMILES for 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is CN1CC2CCC(F)(F)C2C1.
What is the InChIKey of 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
The InChIKey is KGZRUNQYQJUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2N/c1-11-4-6-2-3-8(9,10)7(6)5-11/h6-7H,2-5H2,1H3.
What are the key properties of 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole?
4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole has a molecular weight of 161.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-methyl-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole is sourced from PubChem (CID 130611944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).