(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol

C9H13F3O3 — CID 11064125

IUPAC(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol
SMILESC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-4-5-6(7(13)9(10,11)12)15-8(2,3)14-5/h4-7,13H,1H2,2-3H3/t5-,6-,7-/m1/s1
InChIKeyDZWGYFGEFCZCLF-FSDSQADBSA-N
MW226.19 g/mol
LogP1.62
Rot. Bonds2

About (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol

(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol (PubChem CID 11064125) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol
PubChem CID11064125
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol
SMILESC=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-4-5-6(7(13)9(10,11)12)15-8(2,3)14-5/h4-7,13H,1H2,2-3H3/t5-,6-,7-/m1/s1
InChIKeyDZWGYFGEFCZCLF-FSDSQADBSA-N
XLogP1.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol (CID 11064125) is (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol is C=C[C@H]1OC(C)(C)O[C@H]1[C@@H](O)C(F)(F)F.
What is the InChIKey of (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol?
The InChIKey is DZWGYFGEFCZCLF-FSDSQADBSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-4-5-6(7(13)9(10,11)12)15-8(2,3)14-5/h4-7,13H,1H2,2-3H3/t5-,6-,7-/m1/s1.
What are the key properties of (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol?
(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol has a molecular weight of 226.19 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 11064125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).