1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol

C21H41F3O3 — CID 13267952

IUPAC1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(O)COCC(F)(F)F
InChIInChI=1S/C21H41F3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-20(25)18-27-19-21(22,23)24/h20,25H,2-19H2,1H3
InChIKeyOMODPRJTTAATKA-UHFFFAOYSA-N
MW398.55 g/mol
LogP6.42
Rot. Bonds20

About 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol

1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol (PubChem CID 13267952) has the molecular formula C21H41F3O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol.

Molecular Properties

Compound Name1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol
PubChem CID13267952
Molecular FormulaC21H41F3O3
Molecular Weight398.55 g/mol
Exact Mass398.30
IUPAC Name1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(O)COCC(F)(F)F
InChIInChI=1S/C21H41F3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-20(25)18-27-19-21(22,23)24/h20,25H,2-19H2,1H3
InChIKeyOMODPRJTTAATKA-UHFFFAOYSA-N
XLogP6.42
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.42
H-Bond Donors ≤ 51
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 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The IUPAC name of 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol (CID 13267952) is 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol.
What is the SMILES notation for 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The canonical SMILES for 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol is CCCCCCCCCCCCCCCCOCC(O)COCC(F)(F)F.
What is the InChIKey of 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol?
The InChIKey is OMODPRJTTAATKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41F3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-17-20(25)18-27-19-21(22,23)24/h20,25H,2-19H2,1H3.
What are the key properties of 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol?
1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol has a molecular weight of 398.55 g/mol, XLogP of 6.42, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecoxy-3-(2,2,2-trifluoroethoxy)propan-2-ol is sourced from PubChem (CID 13267952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).