(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol

C19H39F2NO2 — CID 70688117

IUPAC(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)NC
InChIInChI=1S/C19H39F2NO2/c1-4-5-6-7-10-13-19(20,21)14-11-8-9-12-17(23)15-18(24)16(2)22-3/h16-18,22-24H,4-15H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyXZFIBMQLVLLXQY-BZSNNMDCSA-N
MW351.52 g/mol
LogP4.65
Rot. Bonds16

About (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol

(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol (PubChem CID 70688117) has the molecular formula C19H39F2NO2 and a molecular weight of 351.52 g/mol. Its IUPAC name is (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
PubChem CID70688117
Molecular FormulaC19H39F2NO2
Molecular Weight351.52 g/mol
Exact Mass351.29
IUPAC Name(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)NC
InChIInChI=1S/C19H39F2NO2/c1-4-5-6-7-10-13-19(20,21)14-11-8-9-12-17(23)15-18(24)16(2)22-3/h16-18,22-24H,4-15H2,1-3H3/t16-,17-,18-/m0/s1
InChIKeyXZFIBMQLVLLXQY-BZSNNMDCSA-N
XLogP4.65
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.65
H-Bond Donors ≤ 53
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)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol?
The IUPAC name of (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol (CID 70688117) is (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol is CCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)NC.
What is the InChIKey of (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol?
The InChIKey is XZFIBMQLVLLXQY-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H39F2NO2/c1-4-5-6-7-10-13-19(20,21)14-11-8-9-12-17(23)15-18(24)16(2)22-3/h16-18,22-24H,4-15H2,1-3H3/t16-,17-,18-/m0/s1.
What are the key properties of (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol?
(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol has a molecular weight of 351.52 g/mol, XLogP of 4.65, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol is sourced from PubChem (CID 70688117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).