2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol

C21H42FNO2 — CID 123288875

IUPAC2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
SMILESCC=C(CCCCCCCCF)CCCCCCCC(N)(CO)CO
InChIInChI=1S/C21H42FNO2/c1-2-20(14-10-6-3-4-9-13-17-22)15-11-7-5-8-12-16-21(23,18-24)19-25/h2,24-25H,3-19,23H2,1H3
InChIKeyZTVUIPOTRMPSCD-UHFFFAOYSA-N
MW359.57 g/mol
LogP5.05
Rot. Bonds18

About 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol

2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol (PubChem CID 123288875) has the molecular formula C21H42FNO2 and a molecular weight of 359.57 g/mol. Its IUPAC name is 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
PubChem CID123288875
Molecular FormulaC21H42FNO2
Molecular Weight359.57 g/mol
Exact Mass359.32
IUPAC Name2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol
SMILESCC=C(CCCCCCCCF)CCCCCCCC(N)(CO)CO
InChIInChI=1S/C21H42FNO2/c1-2-20(14-10-6-3-4-9-13-17-22)15-11-7-5-8-12-16-21(23,18-24)19-25/h2,24-25H,3-19,23H2,1H3
InChIKeyZTVUIPOTRMPSCD-UHFFFAOYSA-N
XLogP5.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.57
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-[(Z)-2-fluorohexadec-2-enyl]propane-1,3-diol
CID 89415258
2-amino-2-[(E)-2-fluorohexadec-2-enyl]propane-1,3-diol
CID 89415259
2-Amino-2-(15-fluoro-8-methylidenepentadecyl)propane-1,3-diol
CID 123221513
2-Amino-2-(fluoromethyl)-10-methylideneoctadecan-1-ol
CID 123660766
2-Amino-2-(2-fluorohexadec-2-enyl)propane-1,3-diol
CID 123831595
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol;hydrochloride
CID 21849178
2-amino-2-[(E)-tetradec-4-enyl]propane-1,3-diol
CID 21849179
(E)-2-amino-2-(hydroxymethyl)icos-6-ene-1,3,14-triol
CID 21849305
2-amino-2-[(E)-octadec-9-enyl]propane-1,3-diol;hydrochloride
CID 21849557
3-amino-3-[(E)-henicos-12-enyl]pentane-1,5-diol
CID 22136877
3-amino-3-[(E)-heptadec-8-enyl]pentane-1,5-diol
CID 22492813
2-Amino-2-(1,12-dihydroxy-4-octadecenyl)-1,3-propanediol
CID 53764294

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol (CID 123288875) is 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol is CC=C(CCCCCCCCF)CCCCCCCC(N)(CO)CO.
What is the InChIKey of 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol?
The InChIKey is ZTVUIPOTRMPSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42FNO2/c1-2-20(14-10-6-3-4-9-13-17-22)15-11-7-5-8-12-16-21(23,18-24)19-25/h2,24-25H,3-19,23H2,1H3.
What are the key properties of 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol?
2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol has a molecular weight of 359.57 g/mol, XLogP of 5.05, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(8-ethylidene-16-fluorohexadecyl)propane-1,3-diol is sourced from PubChem (CID 123288875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).