2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol

C13H28FNO2 — CID 123957377

IUPAC2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol
SMILESCC(CF)CC(C)CCCCC(N)(CO)CO
InChIInChI=1S/C13H28FNO2/c1-11(7-12(2)8-14)5-3-4-6-13(15,9-16)10-17/h11-12,16-17H,3-10,15H2,1-2H3
InChIKeyFHHDJKABGUBNCZ-UHFFFAOYSA-N
MW249.37 g/mol
LogP1.86
Rot. Bonds10

About 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol

2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol (PubChem CID 123957377) has the molecular formula C13H28FNO2 and a molecular weight of 249.37 g/mol. Its IUPAC name is 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol
PubChem CID123957377
Molecular FormulaC13H28FNO2
Molecular Weight249.37 g/mol
Exact Mass249.21
IUPAC Name2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol
SMILESCC(CF)CC(C)CCCCC(N)(CO)CO
InChIInChI=1S/C13H28FNO2/c1-11(7-12(2)8-14)5-3-4-6-13(15,9-16)10-17/h11-12,16-17H,3-10,15H2,1-2H3
InChIKeyFHHDJKABGUBNCZ-UHFFFAOYSA-N
XLogP1.86
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.37
LogP ≤ 51.86
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

2-amino-2-(6-fluorohexyl)propane-1,3-diol
CID 90225672
2-amino-2-pentadecylpropane-1,3-diol
CID 10266875
2-amino-2-octadecylpropane-1,3-diol
CID 10712432
2-amino-2-(16-aminohexadecyl)propane-1,3-diol
CID 89415252
(4S,6S)-4,6,9-trimethyloctadecane-1,18-diol
CID 58388501
2-amino-2-propylpentadecan-1-ol
CID 87201203
(7R,9S)-7,9-dimethylhexadecan-1-ol
CID 11196523
2,4-dimethylheptane-1,7-diol
CID 175358767
10-hydroxy-7,9-dimethyldecanamide
CID 174403190
2,7-dimethyloctane-1,8-diol
CID 11008425
2-amino-5-(2,2-difluoroethoxy)-2-ethylpentan-1-ol
CID 106810676
(2S,4S,6S,8S,10S,12S,14S)-2,4,6,8,10,12,14-heptamethyltriacontan-1-ol
CID 102327418

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol (CID 123957377) is 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol is CC(CF)CC(C)CCCCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol?
The InChIKey is FHHDJKABGUBNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28FNO2/c1-11(7-12(2)8-14)5-3-4-6-13(15,9-16)10-17/h11-12,16-17H,3-10,15H2,1-2H3.
What are the key properties of 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol?
2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol has a molecular weight of 249.37 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(8-fluoro-5,7-dimethyloctyl)propane-1,3-diol is sourced from PubChem (CID 123957377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).