(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine

C19H37F2N — CID 166714700

IUPAC(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine
SMILESCCCCCCCC(CCCCCCC)N1C[C@@H](F)[C@H](F)C1
InChIInChI=1S/C19H37F2N/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)22-15-18(20)19(21)16-22/h17-19H,3-16H2,1-2H3/t18-,19-/m1/s1
InChIKeyODSSFNYMQPMHQE-RTBURBONSA-N
MW317.51 g/mol
LogP6.07
Rot. Bonds13

About (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine

(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine (PubChem CID 166714700) has the molecular formula C19H37F2N and a molecular weight of 317.51 g/mol. Its IUPAC name is (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine.

Molecular Properties

Compound Name(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine
PubChem CID166714700
Molecular FormulaC19H37F2N
Molecular Weight317.51 g/mol
Exact Mass317.29
IUPAC Name(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine
SMILESCCCCCCCC(CCCCCCC)N1C[C@@H](F)[C@H](F)C1
InChIInChI=1S/C19H37F2N/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)22-15-18(20)19(21)16-22/h17-19H,3-16H2,1-2H3/t18-,19-/m1/s1
InChIKeyODSSFNYMQPMHQE-RTBURBONSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.51
LogP ≤ 56.07
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

(3S,4R)-3,4-dimethoxy-1-pentadecan-8-ylpyrrolidine
CID 126672077
(1-tridecan-6-ylazetidin-3-yl)methanamine
CID 134177714
1-pentadecan-8-ylpiperidin-4-amine
CID 134177605
1-octadecan-4-ylaziridine
CID 87223215
4-methyl-1-pentadecan-8-ylpiperidine
CID 129306753
1-undecan-5-ylpiperidine
CID 174506253
1-hexadecan-5-ylpiperidine
CID 175488405
2-(3,4-dimethylpyrrolidin-1-yl)octan-1-amine
CID 79188205
4-hexadecan-8-ylmorpholine
CID 126489366
4-pentadecan-8-ylthiomorpholine
CID 134320979
1-decan-4-ylpiperidine
CID 142178259
(3R)-N,N-dimethyl-1-tetradecan-7-ylpyrrolidin-3-amine
CID 166754113

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine?
The IUPAC name of (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine (CID 166714700) is (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine.
What is the SMILES notation for (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine?
The canonical SMILES for (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine is CCCCCCCC(CCCCCCC)N1C[C@@H](F)[C@H](F)C1.
What is the InChIKey of (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine?
The InChIKey is ODSSFNYMQPMHQE-RTBURBONSA-N. The full InChI is InChI=1S/C19H37F2N/c1-3-5-7-9-11-13-17(14-12-10-8-6-4-2)22-15-18(20)19(21)16-22/h17-19H,3-16H2,1-2H3/t18-,19-/m1/s1.
What are the key properties of (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine?
(3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine has a molecular weight of 317.51 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3,4-difluoro-1-pentadecan-8-ylpyrrolidine is sourced from PubChem (CID 166714700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).