(3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol

C18H36F3NO2 — CID 121439292

IUPAC(3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
SMILESCC(N)[C@@H](O)CC(O)CCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C18H36F3NO2/c1-15(22)17(24)14-16(23)12-10-8-6-4-2-3-5-7-9-11-13-18(19,20)21/h15-17,23-24H,2-14,22H2,1H3/t15?,16?,17-/m0/s1
InChIKeyFCWDLWUCUISZQS-JCYILVPMSA-N
MW355.49 g/mol
LogP4.69
Rot. Bonds15

About (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol

(3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol (PubChem CID 121439292) has the molecular formula C18H36F3NO2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol.

Molecular Properties

Compound Name(3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
PubChem CID121439292
Molecular FormulaC18H36F3NO2
Molecular Weight355.49 g/mol
Exact Mass355.27
IUPAC Name(3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
SMILESCC(N)[C@@H](O)CC(O)CCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C18H36F3NO2/c1-15(22)17(24)14-16(23)12-10-8-6-4-2-3-5-7-9-11-13-18(19,20)21/h15-17,23-24H,2-14,22H2,1H3/t15?,16?,17-/m0/s1
InChIKeyFCWDLWUCUISZQS-JCYILVPMSA-N
XLogP4.69
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S)-2-amino-18,18,18-trifluorooctadecane-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

Related Compounds

1,1,1,13,13,13-hexafluoro-2-methyltridecane
CID 155394639
pentadecane-1,12,14-triol
CID 90439739
(2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol
CID 21119850
6-amino-2,2-difluoroheptane-3,5-diol
CID 123167830
8,8,8-trifluorooctane-1,1,1,2-tetrol
CID 150679789
1,1,1-trifluoro-6,7-dimethyloctane
CID 162600398
1,1,1,7,7,7-hexafluoro-2-methylheptane
CID 175563823
(3S,5S)-2-methylundecane-3,5-diol
CID 14784007
6,6,6-trifluoro-2-methylhexan-3-ol
CID 64566136
(2S,3S)-2-aminoundecan-3-ol
CID 132514193
(2R,4R)-decane-2,4-diol
CID 16752205
2-aminotetradecan-3-ol
CID 10198494

Frequently Asked Questions

What is the IUPAC name of (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
The IUPAC name of (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol (CID 121439292) is (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol.
What is the SMILES notation for (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
The canonical SMILES for (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol is CC(N)[C@@H](O)CC(O)CCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
The InChIKey is FCWDLWUCUISZQS-JCYILVPMSA-N. The full InChI is InChI=1S/C18H36F3NO2/c1-15(22)17(24)14-16(23)12-10-8-6-4-2-3-5-7-9-11-13-18(19,20)21/h15-17,23-24H,2-14,22H2,1H3/t15?,16?,17-/m0/s1.
What are the key properties of (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
(3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol has a molecular weight of 355.49 g/mol, XLogP of 4.69, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol is sourced from PubChem (CID 121439292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).