(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol

C18H37F2NO2 — CID 70681745

IUPAC(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol
SMILESCCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)N
InChIInChI=1S/C18H37F2NO2/c1-3-4-5-6-9-12-18(19,20)13-10-7-8-11-16(22)14-17(23)15(2)21/h15-17,22-23H,3-14,21H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyRDYODIXCKUHTSH-ULQDDVLXSA-N
MW337.50 g/mol
LogP4.39
Rot. Bonds15

About (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol

(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol (PubChem CID 70681745) has the molecular formula C18H37F2NO2 and a molecular weight of 337.50 g/mol. Its IUPAC name is (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol
PubChem CID70681745
Molecular FormulaC18H37F2NO2
Molecular Weight337.50 g/mol
Exact Mass337.28
IUPAC Name(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol
SMILESCCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)N
InChIInChI=1S/C18H37F2NO2/c1-3-4-5-6-9-12-18(19,20)13-10-7-8-11-16(22)14-17(23)15(2)21/h15-17,22-23H,3-14,21H2,1-2H3/t15-,16-,17-/m0/s1
InChIKeyRDYODIXCKUHTSH-ULQDDVLXSA-N
XLogP4.39
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol?
The IUPAC name of (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol (CID 70681745) is (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol is CCCCCCCC(F)(F)CCCCC[C@H](O)C[C@H](O)[C@H](C)N.
What is the InChIKey of (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol?
The InChIKey is RDYODIXCKUHTSH-ULQDDVLXSA-N. The full InChI is InChI=1S/C18H37F2NO2/c1-3-4-5-6-9-12-18(19,20)13-10-7-8-11-16(22)14-17(23)15(2)21/h15-17,22-23H,3-14,21H2,1-2H3/t15-,16-,17-/m0/s1.
What are the key properties of (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol?
(2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol has a molecular weight of 337.50 g/mol, XLogP of 4.39, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-2-amino-11,11-difluorooctadecane-3,5-diol is sourced from PubChem (CID 70681745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).