(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one

C32H47F2NO2 — CID 89483944

IUPAC(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one
SMILESCCCCCCCCCC(F)(F)CCC[C@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H47F2NO2/c1-3-4-5-6-7-8-15-22-32(33,34)23-16-21-30(36)24-31(37)27(2)35(25-28-17-11-9-12-18-28)26-29-19-13-10-14-20-29/h9-14,17-20,27,30,36H,3-8,15-16,21-26H2,1-2H3/t27-,30-/m0/s1
InChIKeyIRDCYWKKYNDLBN-FIBWVYCGSA-N
MW515.73 g/mol
LogP8.34
Rot. Bonds20

About (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one

(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one (PubChem CID 89483944) has the molecular formula C32H47F2NO2 and a molecular weight of 515.73 g/mol. Its IUPAC name is (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one.

Molecular Properties

Compound Name(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one
PubChem CID89483944
Molecular FormulaC32H47F2NO2
Molecular Weight515.73 g/mol
Exact Mass515.36
IUPAC Name(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one
SMILESCCCCCCCCCC(F)(F)CCC[C@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H47F2NO2/c1-3-4-5-6-7-8-15-22-32(33,34)23-16-21-30(36)24-31(37)27(2)35(25-28-17-11-9-12-18-28)26-29-19-13-10-14-20-29/h9-14,17-20,27,30,36H,3-8,15-16,21-26H2,1-2H3/t27-,30-/m0/s1
InChIKeyIRDCYWKKYNDLBN-FIBWVYCGSA-N
XLogP8.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.73
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one?
The IUPAC name of (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one (CID 89483944) is (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one.
What is the SMILES notation for (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one?
The canonical SMILES for (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one is CCCCCCCCCC(F)(F)CCC[C@H](O)CC(=O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one?
The InChIKey is IRDCYWKKYNDLBN-FIBWVYCGSA-N. The full InChI is InChI=1S/C32H47F2NO2/c1-3-4-5-6-7-8-15-22-32(33,34)23-16-21-30(36)24-31(37)27(2)35(25-28-17-11-9-12-18-28)26-29-19-13-10-14-20-29/h9-14,17-20,27,30,36H,3-8,15-16,21-26H2,1-2H3/t27-,30-/m0/s1.
What are the key properties of (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one?
(2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one has a molecular weight of 515.73 g/mol, XLogP of 8.34, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-(dibenzylamino)-9,9-difluoro-5-hydroxyoctadecan-3-one is sourced from PubChem (CID 89483944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).