2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane

C20H37F3O — CID 88518082

IUPAC2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane
SMILESCCCCCCCCCCCCCCCC1OC1CCC(F)(F)F
InChIInChI=1S/C20H37F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(24-18)16-17-20(21,22)23/h18-19H,2-17H2,1H3
InChIKeyWSRYIVKFWIJKGG-UHFFFAOYSA-N
MW350.51 g/mol
LogP7.58
Rot. Bonds16

About 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane

2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane (PubChem CID 88518082) has the molecular formula C20H37F3O and a molecular weight of 350.51 g/mol. Its IUPAC name is 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane.

Molecular Properties

Compound Name2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane
PubChem CID88518082
Molecular FormulaC20H37F3O
Molecular Weight350.51 g/mol
Exact Mass350.28
IUPAC Name2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane
SMILESCCCCCCCCCCCCCCCC1OC1CCC(F)(F)F
InChIInChI=1S/C20H37F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(24-18)16-17-20(21,22)23/h18-19H,2-17H2,1H3
InChIKeyWSRYIVKFWIJKGG-UHFFFAOYSA-N
XLogP7.58
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.51
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,2-Epoxyhexadecane
CID 23741
1,2-Epoxyoctadecane
CID 23872
Oxirane, 2-heptadecyl-
CID 105846
9,10-Epoxyoctadecane
CID 4621500
Oxirane, 2-pentadecyl-
CID 89596
cis-9,10-Epoxynonadecane
CID 56936255
Docosyloxirane
CID 5743698
7R,8S-Epoxyoctadecane
CID 22878724
1,2-Epoxyeicosane
CID 89221
trans-9,10-Epoxynonadecane
CID 56936256
(2R,3S)-2-nonadecyl-3-octyloxirane
CID 11144321
2-Fluoro-3-octyloxirane
CID 149804289

Frequently Asked Questions

What is the IUPAC name of 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane?
The IUPAC name of 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane (CID 88518082) is 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane.
What is the SMILES notation for 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane?
The canonical SMILES for 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane is CCCCCCCCCCCCCCCC1OC1CCC(F)(F)F.
What is the InChIKey of 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane?
The InChIKey is WSRYIVKFWIJKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-19(24-18)16-17-20(21,22)23/h18-19H,2-17H2,1H3.
What are the key properties of 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane?
2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane has a molecular weight of 350.51 g/mol, XLogP of 7.58, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadecyl-3-(3,3,3-trifluoropropyl)oxirane is sourced from PubChem (CID 88518082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).