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

C12H23F2N — CID 98469115

IUPAC(3S,4S)-3,4-difluoro-1-octylpyrrolidine
SMILESCCCCCCCCN1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C12H23F2N/c1-2-3-4-5-6-7-8-15-9-11(13)12(14)10-15/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyNPSICPWUOAZCNP-RYUDHWBXSA-N
MW219.32 g/mol
LogP3.34
Rot. Bonds7

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

(3S,4S)-3,4-difluoro-1-octylpyrrolidine (PubChem CID 98469115) has the molecular formula C12H23F2N and a molecular weight of 219.32 g/mol. Its IUPAC name is (3S,4S)-3,4-difluoro-1-octylpyrrolidine.

Molecular Properties

Compound Name(3S,4S)-3,4-difluoro-1-octylpyrrolidine
PubChem CID98469115
Molecular FormulaC12H23F2N
Molecular Weight219.32 g/mol
Exact Mass219.18
IUPAC Name(3S,4S)-3,4-difluoro-1-octylpyrrolidine
SMILESCCCCCCCCN1C[C@H](F)[C@@H](F)C1
InChIInChI=1S/C12H23F2N/c1-2-3-4-5-6-7-8-15-9-11(13)12(14)10-15/h11-12H,2-10H2,1H3/t11-,12-/m0/s1
InChIKeyNPSICPWUOAZCNP-RYUDHWBXSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.32
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3S,4S)-3,4-difluoro-1-octylpyrrolidine?
The IUPAC name of (3S,4S)-3,4-difluoro-1-octylpyrrolidine (CID 98469115) is (3S,4S)-3,4-difluoro-1-octylpyrrolidine.
What is the SMILES notation for (3S,4S)-3,4-difluoro-1-octylpyrrolidine?
The canonical SMILES for (3S,4S)-3,4-difluoro-1-octylpyrrolidine is CCCCCCCCN1C[C@H](F)[C@@H](F)C1.
What is the InChIKey of (3S,4S)-3,4-difluoro-1-octylpyrrolidine?
The InChIKey is NPSICPWUOAZCNP-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H23F2N/c1-2-3-4-5-6-7-8-15-9-11(13)12(14)10-15/h11-12H,2-10H2,1H3/t11-,12-/m0/s1.
What are the key properties of (3S,4S)-3,4-difluoro-1-octylpyrrolidine?
(3S,4S)-3,4-difluoro-1-octylpyrrolidine has a molecular weight of 219.32 g/mol, XLogP of 3.34, 7 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-octylpyrrolidine is sourced from PubChem (CID 98469115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).