3,3-difluoro-1-(2-heptylnonyl)pyrrolidine

C20H39F2N — CID 130348172

IUPAC3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
SMILESCCCCCCCC(CCCCCCC)CN1CCC(F)(F)C1
InChIInChI=1S/C20H39F2N/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)17-23-16-15-20(21,22)18-23/h19H,3-18H2,1-2H3
InChIKeyCZVUUIBGVHWWKC-UHFFFAOYSA-N
MW331.54 g/mol
LogP6.66
Rot. Bonds14

About 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine

3,3-difluoro-1-(2-heptylnonyl)pyrrolidine (PubChem CID 130348172) has the molecular formula C20H39F2N and a molecular weight of 331.54 g/mol. Its IUPAC name is 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine.

Molecular Properties

Compound Name3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
PubChem CID130348172
Molecular FormulaC20H39F2N
Molecular Weight331.54 g/mol
Exact Mass331.31
IUPAC Name3,3-difluoro-1-(2-heptylnonyl)pyrrolidine
SMILESCCCCCCCC(CCCCCCC)CN1CCC(F)(F)C1
InChIInChI=1S/C20H39F2N/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)17-23-16-15-20(21,22)18-23/h19H,3-18H2,1-2H3
InChIKeyCZVUUIBGVHWWKC-UHFFFAOYSA-N
XLogP6.66
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 56.66
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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Related Compounds

1-(2-ethylpentyl)-3,3-difluoropyrrolidine
CID 130419412
3,3-difluoro-1-heptylpyrrolidine
CID 174988522
1-(3,3-difluoropyrrolidin-1-yl)butan-2-ol;ethane
CID 171837241
4,4-difluoro-1-heptylpiperidine
CID 138507375
(2S)-1-(3,3-difluoropyrrolidin-1-yl)propan-2-amine
CID 131212587
4-(3,3-difluoropyrrolidin-1-yl)-3-methylbutan-1-amine
CID 116991552
13-pentylpentacosane
CID 91804884
17-pentadecyltritriacontane
CID 173257606
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
11-pentylheptacosane
CID 91575569

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine?
The IUPAC name of 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine (CID 130348172) is 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine.
What is the SMILES notation for 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine?
The canonical SMILES for 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine is CCCCCCCC(CCCCCCC)CN1CCC(F)(F)C1.
What is the InChIKey of 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine?
The InChIKey is CZVUUIBGVHWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F2N/c1-3-5-7-9-11-13-19(14-12-10-8-6-4-2)17-23-16-15-20(21,22)18-23/h19H,3-18H2,1-2H3.
What are the key properties of 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine?
3,3-difluoro-1-(2-heptylnonyl)pyrrolidine has a molecular weight of 331.54 g/mol, XLogP of 6.66, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-(2-heptylnonyl)pyrrolidine is sourced from PubChem (CID 130348172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).