1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane

C13H17F5O2 — CID 156843567

IUPAC1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane
SMILESC=C(O)C1=C(C(=C)C(F)(F)F)C(C)C(F)(F)CO1.CC
InChIInChI=1S/C11H11F5O2.C2H6/c1-5-8(6(2)11(14,15)16)9(7(3)17)18-4-10(5,12)13;1-2/h5,17H,2-4H2,1H3;1-2H3
InChIKeyKSSXDQBKXYUOCD-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.76
Rot. Bonds2

About 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane

1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane (PubChem CID 156843567) has the molecular formula C13H17F5O2 and a molecular weight of 300.27 g/mol. Its IUPAC name is 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane.

Molecular Properties

Compound Name1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane
PubChem CID156843567
Molecular FormulaC13H17F5O2
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane
SMILESC=C(O)C1=C(C(=C)C(F)(F)F)C(C)C(F)(F)CO1.CC
InChIInChI=1S/C11H11F5O2.C2H6/c1-5-8(6(2)11(14,15)16)9(7(3)17)18-4-10(5,12)13;1-2/h5,17H,2-4H2,1H3;1-2H3
InChIKeyKSSXDQBKXYUOCD-UHFFFAOYSA-N
XLogP4.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[3,3-Difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol;ethane
CID 156843211
1-[5-(1-Chloroethenyl)-3,3-difluoro-4-methyl-2,4-dihydropyran-6-yl]ethenol;ethane
CID 156843450
1-(3,3-Difluoro-4-methyl-5-prop-1-en-2-yl-2,4-dihydropyran-6-yl)ethenol;ethane
CID 156843703
1-(5-Ethenyl-3,3-difluoro-4-methyl-2,4-dihydropyran-6-yl)ethenol
CID 156843763
1-[3,3-Difluoro-6-(1-hydroxyethenyl)-4-methyl-2,4-dihydropyran-5-yl]ethenol
CID 156843212
1-[3,3-Difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol
CID 156843568
1-(3,3-Difluoro-4-methyl-5-prop-1-en-2-yl-2,4-dihydropyran-6-yl)ethenol
CID 156843704

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane?
The IUPAC name of 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane (CID 156843567) is 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane.
What is the SMILES notation for 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane?
The canonical SMILES for 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane is C=C(O)C1=C(C(=C)C(F)(F)F)C(C)C(F)(F)CO1.CC.
What is the InChIKey of 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane?
The InChIKey is KSSXDQBKXYUOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F5O2.C2H6/c1-5-8(6(2)11(14,15)16)9(7(3)17)18-4-10(5,12)13;1-2/h5,17H,2-4H2,1H3;1-2H3.
What are the key properties of 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane?
1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane has a molecular weight of 300.27 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,3-difluoro-4-methyl-5-(3,3,3-trifluoroprop-1-en-2-yl)-2,4-dihydropyran-6-yl]ethenol;ethane is sourced from PubChem (CID 156843567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).