(3S,4S)-3,4-difluoro-1-methylpyrrolidine

C5H9F2N — CID 70308023

IUPAC(3S,4S)-3,4-difluoro-1-methylpyrrolidine
SMILESCN1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C5H9F2N/c1-8-2-4(6)5(7)3-8/h4-5H,2-3H2,1H3/t4-,5-/m0/s1
InChIKeyJQXBAUYSYUPSER-WHFBIAKZSA-N
MW121.13 g/mol
LogP0.61
Rot. Bonds

About (3S,4S)-3,4-difluoro-1-methylpyrrolidine

(3S,4S)-3,4-difluoro-1-methylpyrrolidine (PubChem CID 70308023) has the molecular formula C5H9F2N and a molecular weight of 121.13 g/mol. Its IUPAC name is (3S,4S)-3,4-difluoro-1-methylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-difluoro-1-methylpyrrolidine
PubChem CID70308023
Molecular FormulaC5H9F2N
Molecular Weight121.13 g/mol
Exact Mass121.07
IUPAC Name(3S,4S)-3,4-difluoro-1-methylpyrrolidine
SMILESCN1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C5H9F2N/c1-8-2-4(6)5(7)3-8/h4-5H,2-3H2,1H3/t4-,5-/m0/s1
InChIKeyJQXBAUYSYUPSER-WHFBIAKZSA-N
XLogP0.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.13
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-Methylpyrrolidine
CID 8454
Dimethylpyrrolidinium iodide
CID 200181
1-Ethylpyrrolidine
CID 81782
Pyrrolidine, 1-propyl-
CID 522490
Pyrrolidinium, 1,1-dimethyl-
CID 200182
N-methylpyrrolidine hydrochloride
CID 215859
1,1-Dimethylpyrrolidinium tetrafluoroborate
CID 12469151
Pyrrolidinium, 1,1-dimethyl-, chloride
CID 12469160
1-(2,2,2-Trifluoroethyl)pyrrolidine
CID 21810045
1-Methyl-d3-pyrrolidine
CID 12227859
1-Methylpyrrolidine-2,2,3,3,4,4,5,5-d8
CID 12227860
1-Ethyl-1-methylpyrrolidinium
CID 112265

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4-difluoro-1-methylpyrrolidine?
The IUPAC name of (3S,4S)-3,4-difluoro-1-methylpyrrolidine (CID 70308023) is (3S,4S)-3,4-difluoro-1-methylpyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-difluoro-1-methylpyrrolidine?
The canonical SMILES for (3S,4S)-3,4-difluoro-1-methylpyrrolidine is CN1C[C@H](F)[C@@H](F)C1.
What is the InChIKey of (3S,4S)-3,4-difluoro-1-methylpyrrolidine?
The InChIKey is JQXBAUYSYUPSER-WHFBIAKZSA-N. The full InChI is InChI=1S/C5H9F2N/c1-8-2-4(6)5(7)3-8/h4-5H,2-3H2,1H3/t4-,5-/m0/s1.
What are the key properties of (3S,4S)-3,4-difluoro-1-methylpyrrolidine?
(3S,4S)-3,4-difluoro-1-methylpyrrolidine has a molecular weight of 121.13 g/mol, XLogP of 0.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4-difluoro-1-methylpyrrolidine is sourced from PubChem (CID 70308023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).