3-(3,3-difluorobutoxymethyl)pyrrolidine

C9H17F2NO — CID 84664735

IUPAC3-(3,3-difluorobutoxymethyl)pyrrolidine
SMILESCC(F)(F)CCOCC1CCNC1
InChIInChI=1S/C9H17F2NO/c1-9(10,11)3-5-13-7-8-2-4-12-6-8/h8,12H,2-7H2,1H3
InChIKeyHUHVMLBNAGJPFU-UHFFFAOYSA-N
MW193.24 g/mol
LogP1.66
Rot. Bonds5

About 3-(3,3-difluorobutoxymethyl)pyrrolidine

3-(3,3-difluorobutoxymethyl)pyrrolidine (PubChem CID 84664735) has the molecular formula C9H17F2NO and a molecular weight of 193.24 g/mol. Its IUPAC name is 3-(3,3-difluorobutoxymethyl)pyrrolidine.

Molecular Properties

Compound Name3-(3,3-difluorobutoxymethyl)pyrrolidine
PubChem CID84664735
Molecular FormulaC9H17F2NO
Molecular Weight193.24 g/mol
Exact Mass193.13
IUPAC Name3-(3,3-difluorobutoxymethyl)pyrrolidine
SMILESCC(F)(F)CCOCC1CCNC1
InChIInChI=1S/C9H17F2NO/c1-9(10,11)3-5-13-7-8-2-4-12-6-8/h8,12H,2-7H2,1H3
InChIKeyHUHVMLBNAGJPFU-UHFFFAOYSA-N
XLogP1.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.24
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutoxymethyl)pyrrolidine?
The IUPAC name of 3-(3,3-difluorobutoxymethyl)pyrrolidine (CID 84664735) is 3-(3,3-difluorobutoxymethyl)pyrrolidine.
What is the SMILES notation for 3-(3,3-difluorobutoxymethyl)pyrrolidine?
The canonical SMILES for 3-(3,3-difluorobutoxymethyl)pyrrolidine is CC(F)(F)CCOCC1CCNC1.
What is the InChIKey of 3-(3,3-difluorobutoxymethyl)pyrrolidine?
The InChIKey is HUHVMLBNAGJPFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO/c1-9(10,11)3-5-13-7-8-2-4-12-6-8/h8,12H,2-7H2,1H3.
What are the key properties of 3-(3,3-difluorobutoxymethyl)pyrrolidine?
3-(3,3-difluorobutoxymethyl)pyrrolidine has a molecular weight of 193.24 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutoxymethyl)pyrrolidine is sourced from PubChem (CID 84664735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).