1,11-difluoro-2-(methylamino)octadecane-3,5-diol

C19H39F2NO2 — CID 139467400

IUPAC1,11-difluoro-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCC(F)CCCCCC(O)CC(O)C(CF)NC
InChIInChI=1S/C19H39F2NO2/c1-3-4-5-6-8-11-16(21)12-9-7-10-13-17(23)14-19(24)18(15-20)22-2/h16-19,22-24H,3-15H2,1-2H3
InChIKeyXCANAQYGNYERCP-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.30
Rot. Bonds17

About 1,11-difluoro-2-(methylamino)octadecane-3,5-diol

1,11-difluoro-2-(methylamino)octadecane-3,5-diol (PubChem CID 139467400) has the molecular formula C19H39F2NO2 and a molecular weight of 351.52 g/mol. Its IUPAC name is 1,11-difluoro-2-(methylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name1,11-difluoro-2-(methylamino)octadecane-3,5-diol
PubChem CID139467400
Molecular FormulaC19H39F2NO2
Molecular Weight351.52 g/mol
Exact Mass351.29
IUPAC Name1,11-difluoro-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCC(F)CCCCCC(O)CC(O)C(CF)NC
InChIInChI=1S/C19H39F2NO2/c1-3-4-5-6-8-11-16(21)12-9-7-10-13-17(23)14-19(24)18(15-20)22-2/h16-19,22-24H,3-15H2,1-2H3
InChIKeyXCANAQYGNYERCP-UHFFFAOYSA-N
XLogP4.30
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 54.30
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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Related Compounds

Enigmol
CID 11415391
Dihydroceramide
CID 16755624
1-(Cyclohexylamino)hexadecan-2-ol
CID 10337278
1-(Propan-2-ylamino)hexadecan-2-ol
CID 20261248
(2S,3S,5S)-2-(methylamino)octadecane-3,5-diol
CID 53248834
(2S,3S,5R)-2-amino-6,6-difluorooctadecane-3,5-diol
CID 71533713
(2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
CID 71543813
IsoEnigmol
CID 25233005
(2S,3R,5S)-2-aminooctadecane-3,5-diol
CID 57403963
(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol
CID 70681745
(2S,3S,5S)-11,11-difluoro-2-(methylamino)octadecane-3,5-diol
CID 70688117
(2S,3R,5S)-2-(methylamino)octadecane-3,5-diol
CID 70690151

Frequently Asked Questions

What is the IUPAC name of 1,11-difluoro-2-(methylamino)octadecane-3,5-diol?
The IUPAC name of 1,11-difluoro-2-(methylamino)octadecane-3,5-diol (CID 139467400) is 1,11-difluoro-2-(methylamino)octadecane-3,5-diol.
What is the SMILES notation for 1,11-difluoro-2-(methylamino)octadecane-3,5-diol?
The canonical SMILES for 1,11-difluoro-2-(methylamino)octadecane-3,5-diol is CCCCCCCC(F)CCCCCC(O)CC(O)C(CF)NC.
What is the InChIKey of 1,11-difluoro-2-(methylamino)octadecane-3,5-diol?
The InChIKey is XCANAQYGNYERCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39F2NO2/c1-3-4-5-6-8-11-16(21)12-9-7-10-13-17(23)14-19(24)18(15-20)22-2/h16-19,22-24H,3-15H2,1-2H3.
What are the key properties of 1,11-difluoro-2-(methylamino)octadecane-3,5-diol?
1,11-difluoro-2-(methylamino)octadecane-3,5-diol has a molecular weight of 351.52 g/mol, XLogP of 4.30, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-difluoro-2-(methylamino)octadecane-3,5-diol is sourced from PubChem (CID 139467400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).