(2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol

C32H49F2NO2 — CID 89478736

IUPAC(2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol
SMILESCCCCCCCCCC(F)(F)CCC[C@H](O)C[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H49F2NO2/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/h9-14,17-20,27,30-31,36-37H,3-8,15-16,21-26H2,1-2H3/t27-,30-,31-/m0/s1
InChIKeyZGIRCGBRJVMCFQ-NAYUSWPISA-N
MW517.75 g/mol
LogP8.14
Rot. Bonds20

About (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol

(2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol (PubChem CID 89478736) has the molecular formula C32H49F2NO2 and a molecular weight of 517.75 g/mol. Its IUPAC name is (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol
PubChem CID89478736
Molecular FormulaC32H49F2NO2
Molecular Weight517.75 g/mol
Exact Mass517.37
IUPAC Name(2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol
SMILESCCCCCCCCCC(F)(F)CCC[C@H](O)C[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H49F2NO2/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/h9-14,17-20,27,30-31,36-37H,3-8,15-16,21-26H2,1-2H3/t27-,30-,31-/m0/s1
InChIKeyZGIRCGBRJVMCFQ-NAYUSWPISA-N
XLogP8.14
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.75
LogP ≤ 58.14
H-Bond Donors ≤ 52
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,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol?
The IUPAC name of (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol (CID 89478736) is (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol is CCCCCCCCCC(F)(F)CCC[C@H](O)C[C@H](O)[C@H](C)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol?
The InChIKey is ZGIRCGBRJVMCFQ-NAYUSWPISA-N. The full InChI is InChI=1S/C32H49F2NO2/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/h9-14,17-20,27,30-31,36-37H,3-8,15-16,21-26H2,1-2H3/t27-,30-,31-/m0/s1.
What are the key properties of (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol?
(2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol has a molecular weight of 517.75 g/mol, XLogP of 8.14, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-(dibenzylamino)-9,9-difluorooctadecane-3,5-diol is sourced from PubChem (CID 89478736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).