(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine

C20H41FN2 — CID 155392449

IUPAC(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine
SMILESCCCCCCCCC(CCCCCCC)N1CC(F)[C@@H](N)C1
InChIInChI=1S/C20H41FN2/c1-3-5-7-9-11-13-15-18(14-12-10-8-6-4-2)23-16-19(21)20(22)17-23/h18-20H,3-17,22H2,1-2H3/t18?,19?,20-/m0/s1
InChIKeyZTJDZEYHJRUION-MHJFOBGBSA-N
MW328.56 g/mol
LogP5.45
Rot. Bonds14

About (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine

(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine (PubChem CID 155392449) has the molecular formula C20H41FN2 and a molecular weight of 328.56 g/mol. Its IUPAC name is (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine
PubChem CID155392449
Molecular FormulaC20H41FN2
Molecular Weight328.56 g/mol
Exact Mass328.33
IUPAC Name(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine
SMILESCCCCCCCCC(CCCCCCC)N1CC(F)[C@@H](N)C1
InChIInChI=1S/C20H41FN2/c1-3-5-7-9-11-13-15-18(14-12-10-8-6-4-2)23-16-19(21)20(22)17-23/h18-20H,3-17,22H2,1-2H3/t18?,19?,20-/m0/s1
InChIKeyZTJDZEYHJRUION-MHJFOBGBSA-N
XLogP5.45
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.56
LogP ≤ 55.45
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 (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine?
The IUPAC name of (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine (CID 155392449) is (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine?
The canonical SMILES for (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine is CCCCCCCCC(CCCCCCC)N1CC(F)[C@@H](N)C1.
What is the InChIKey of (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine?
The InChIKey is ZTJDZEYHJRUION-MHJFOBGBSA-N. The full InChI is InChI=1S/C20H41FN2/c1-3-5-7-9-11-13-15-18(14-12-10-8-6-4-2)23-16-19(21)20(22)17-23/h18-20H,3-17,22H2,1-2H3/t18?,19?,20-/m0/s1.
What are the key properties of (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine?
(3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine has a molecular weight of 328.56 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-fluoro-1-hexadecan-8-ylpyrrolidin-3-amine is sourced from PubChem (CID 155392449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).