2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol

C20H42FNO2 — CID 90227798

IUPAC2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol
SMILESCCCCCCCCCCCCCCC(F)CC(CO)(CO)NC
InChIInChI=1S/C20H42FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)16-20(17-23,18-24)22-2/h19,22-24H,3-18H2,1-2H3
InChIKeyKWLPTKDGQAPDDV-UHFFFAOYSA-N
MW347.56 g/mol
LogP4.75
Rot. Bonds18

About 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol

2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol (PubChem CID 90227798) has the molecular formula C20H42FNO2 and a molecular weight of 347.56 g/mol. Its IUPAC name is 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol.

Molecular Properties

Compound Name2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol
PubChem CID90227798
Molecular FormulaC20H42FNO2
Molecular Weight347.56 g/mol
Exact Mass347.32
IUPAC Name2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol
SMILESCCCCCCCCCCCCCCC(F)CC(CO)(CO)NC
InChIInChI=1S/C20H42FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)16-20(17-23,18-24)22-2/h19,22-24H,3-18H2,1-2H3
InChIKeyKWLPTKDGQAPDDV-UHFFFAOYSA-N
XLogP4.75
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.56
LogP ≤ 54.75
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 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol?
The IUPAC name of 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol (CID 90227798) is 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol.
What is the SMILES notation for 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol?
The canonical SMILES for 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol is CCCCCCCCCCCCCCC(F)CC(CO)(CO)NC.
What is the InChIKey of 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol?
The InChIKey is KWLPTKDGQAPDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42FNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)16-20(17-23,18-24)22-2/h19,22-24H,3-18H2,1-2H3.
What are the key properties of 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol?
2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol has a molecular weight of 347.56 g/mol, XLogP of 4.75, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorohexadecyl)-2-(methylamino)propane-1,3-diol is sourced from PubChem (CID 90227798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).