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

C18H36F3NO2 — CID 71543813

IUPAC(2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
SMILESC[C@H](N)[C@@H](O)C[C@@H](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-ULQDDVLXSA-N
MW355.49 g/mol
LogP4.69
Rot. Bonds15

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

(2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol (PubChem CID 71543813) has the molecular formula C18H36F3NO2 and a molecular weight of 355.49 g/mol. Its IUPAC name is (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol.

Molecular Properties

Compound Name(2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
PubChem CID71543813
Molecular FormulaC18H36F3NO2
Molecular Weight355.49 g/mol
Exact Mass355.27
IUPAC Name(2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol
SMILESC[C@H](N)[C@@H](O)C[C@@H](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-ULQDDVLXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
The IUPAC name of (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol (CID 71543813) is (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol.
What is the SMILES notation for (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
The canonical SMILES for (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol is C[C@H](N)[C@@H](O)C[C@@H](O)CCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
The InChIKey is FCWDLWUCUISZQS-ULQDDVLXSA-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 (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol?
(2S,3S,5S)-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 (2S,3S,5S)-2-amino-18,18,18-trifluorooctadecane-3,5-diol is sourced from PubChem (CID 71543813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).