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

C19H39F2NO2 — CID 89478631

IUPAC1,1-difluoro-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCCC(O)CC(O)C(NC)C(F)F
InChIInChI=1S/C19H39F2NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(23)15-17(24)18(22-2)19(20)21/h16-19,22-24H,3-15H2,1-2H3
InChIKeyQRFMDPAHMCOVMM-UHFFFAOYSA-N
MW351.52 g/mol
LogP4.65
Rot. Bonds17

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

1,1-difluoro-2-(methylamino)octadecane-3,5-diol (PubChem CID 89478631) has the molecular formula C19H39F2NO2 and a molecular weight of 351.52 g/mol. Its IUPAC name is 1,1-difluoro-2-(methylamino)octadecane-3,5-diol.

Molecular Properties

Compound Name1,1-difluoro-2-(methylamino)octadecane-3,5-diol
PubChem CID89478631
Molecular FormulaC19H39F2NO2
Molecular Weight351.52 g/mol
Exact Mass351.29
IUPAC Name1,1-difluoro-2-(methylamino)octadecane-3,5-diol
SMILESCCCCCCCCCCCCCC(O)CC(O)C(NC)C(F)F
InChIInChI=1S/C19H39F2NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(23)15-17(24)18(22-2)19(20)21/h16-19,22-24H,3-15H2,1-2H3
InChIKeyQRFMDPAHMCOVMM-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
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 1,1-difluoro-2-(methylamino)octadecane-3,5-diol?
The IUPAC name of 1,1-difluoro-2-(methylamino)octadecane-3,5-diol (CID 89478631) is 1,1-difluoro-2-(methylamino)octadecane-3,5-diol.
What is the SMILES notation for 1,1-difluoro-2-(methylamino)octadecane-3,5-diol?
The canonical SMILES for 1,1-difluoro-2-(methylamino)octadecane-3,5-diol is CCCCCCCCCCCCCC(O)CC(O)C(NC)C(F)F.
What is the InChIKey of 1,1-difluoro-2-(methylamino)octadecane-3,5-diol?
The InChIKey is QRFMDPAHMCOVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39F2NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(23)15-17(24)18(22-2)19(20)21/h16-19,22-24H,3-15H2,1-2H3.
What are the key properties of 1,1-difluoro-2-(methylamino)octadecane-3,5-diol?
1,1-difluoro-2-(methylamino)octadecane-3,5-diol has a molecular weight of 351.52 g/mol, XLogP of 4.65, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-(methylamino)octadecane-3,5-diol is sourced from PubChem (CID 89478631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).