2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine

C9H13F6N — CID 22253783

IUPAC2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine
SMILESCCCN1C(F)(F)C(C)(F)C(C)(F)C1(F)F
InChIInChI=1S/C9H13F6N/c1-4-5-16-8(12,13)6(2,10)7(3,11)9(16,14)15/h4-5H2,1-3H3
InChIKeyFJXTWECILWUOAS-UHFFFAOYSA-N
MW249.20 g/mol
LogP3.35
Rot. Bonds2

About 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine

2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine (PubChem CID 22253783) has the molecular formula C9H13F6N and a molecular weight of 249.20 g/mol. Its IUPAC name is 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine.

Molecular Properties

Compound Name2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine
PubChem CID22253783
Molecular FormulaC9H13F6N
Molecular Weight249.20 g/mol
Exact Mass249.10
IUPAC Name2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine
SMILESCCCN1C(F)(F)C(C)(F)C(C)(F)C1(F)F
InChIInChI=1S/C9H13F6N/c1-4-5-16-8(12,13)6(2,10)7(3,11)9(16,14)15/h4-5H2,1-3H3
InChIKeyFJXTWECILWUOAS-UHFFFAOYSA-N
XLogP3.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.20
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2,2-Difluoro-1,3,3-trimethylpyrrolidine
CID 10329427
1-(1,1-Difluoro-2,2-dimethylpropyl)pyrrolidine
CID 101453500
fluoro-N-propyl-3,4-dimethylpyrrolidine
CID 129762197
2,2,3,4,5,5-Hexafluoro-1,3,4-trimethylpyrrolidine
CID 23591723
1-Tert-butyl-3,3-difluoropyrrolidine
CID 57559179
(3S)-1-(2,2-difluoroethyl)-3-methylpyrrolidine
CID 57639847
3,3-Difluoro-1-methanidylpyrrolidine;2-methylpropane;tungsten(2+)
CID 57749482
(3R)-1-(2,2-difluoroethyl)-3-methylpyrrolidine
CID 57973918
1-(2,2-Difluoroethyl)-3-methylpyrrolidine
CID 58279612
1-Tert-butyl-3,3,4,4-tetrafluoropyrrolidine
CID 58361970
1-(3,3-Dimethylbutyl)-3,3-difluoropyrrolidine
CID 58530396
1-(2,2-Dimethylpropyl)-3,3-difluoropyrrolidine
CID 58540366

Frequently Asked Questions

What is the IUPAC name of 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine?
The IUPAC name of 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine (CID 22253783) is 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine.
What is the SMILES notation for 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine?
The canonical SMILES for 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine is CCCN1C(F)(F)C(C)(F)C(C)(F)C1(F)F.
What is the InChIKey of 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine?
The InChIKey is FJXTWECILWUOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F6N/c1-4-5-16-8(12,13)6(2,10)7(3,11)9(16,14)15/h4-5H2,1-3H3.
What are the key properties of 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine?
2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine has a molecular weight of 249.20 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,4,5,5-hexafluoro-3,4-dimethyl-1-propylpyrrolidine is sourced from PubChem (CID 22253783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).