1-ethyl-3,3-difluoropyrrolidin-1-ium

C6H12F2N+ — CID 163855455

IUPAC1-ethyl-3,3-difluoropyrrolidin-1-ium
SMILESCC[NH+]1CCC(F)(F)C1
InChIInChI=1S/C6H11F2N/c1-2-9-4-3-6(7,8)5-9/h2-5H2,1H3/p+1
InChIKeyOXXACHGJWHILSR-UHFFFAOYSA-O
MW136.17 g/mol
LogP-0.07
Rot. Bonds1

About 1-ethyl-3,3-difluoropyrrolidin-1-ium

1-ethyl-3,3-difluoropyrrolidin-1-ium (PubChem CID 163855455) has the molecular formula C6H12F2N+ and a molecular weight of 136.17 g/mol. Its IUPAC name is 1-ethyl-3,3-difluoropyrrolidin-1-ium.

Molecular Properties

Compound Name1-ethyl-3,3-difluoropyrrolidin-1-ium
PubChem CID163855455
Molecular FormulaC6H12F2N+
Molecular Weight136.17 g/mol
Exact Mass136.09
IUPAC Name1-ethyl-3,3-difluoropyrrolidin-1-ium
SMILESCC[NH+]1CCC(F)(F)C1
InChIInChI=1S/C6H11F2N/c1-2-9-4-3-6(7,8)5-9/h2-5H2,1H3/p+1
InChIKeyOXXACHGJWHILSR-UHFFFAOYSA-O
XLogP-0.07
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3,3-difluoropyrrolidin-1-ium?
The IUPAC name of 1-ethyl-3,3-difluoropyrrolidin-1-ium (CID 163855455) is 1-ethyl-3,3-difluoropyrrolidin-1-ium.
What is the SMILES notation for 1-ethyl-3,3-difluoropyrrolidin-1-ium?
The canonical SMILES for 1-ethyl-3,3-difluoropyrrolidin-1-ium is CC[NH+]1CCC(F)(F)C1.
What is the InChIKey of 1-ethyl-3,3-difluoropyrrolidin-1-ium?
The InChIKey is OXXACHGJWHILSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11F2N/c1-2-9-4-3-6(7,8)5-9/h2-5H2,1H3/p+1.
What are the key properties of 1-ethyl-3,3-difluoropyrrolidin-1-ium?
1-ethyl-3,3-difluoropyrrolidin-1-ium has a molecular weight of 136.17 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,3-difluoropyrrolidin-1-ium is sourced from PubChem (CID 163855455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).