(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol

C10H15F3O3 — CID 11708528

IUPAC(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-4-6(10(11,12)13)8(14)7-5-15-9(2,3)16-7/h4,6-8,14H,1,5H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyOGPLJYKNFDQHGC-RNJXMRFFSA-N
MW240.22 g/mol
LogP1.86
Rot. Bonds3

About (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol

(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol (PubChem CID 11708528) has the molecular formula C10H15F3O3 and a molecular weight of 240.22 g/mol. Its IUPAC name is (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol
PubChem CID11708528
Molecular FormulaC10H15F3O3
Molecular Weight240.22 g/mol
Exact Mass240.10
IUPAC Name(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol
SMILESC=C[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C10H15F3O3/c1-4-6(10(11,12)13)8(14)7-5-15-9(2,3)16-7/h4,6-8,14H,1,5H2,2-3H3/t6-,7+,8-/m0/s1
InChIKeyOGPLJYKNFDQHGC-RNJXMRFFSA-N
XLogP1.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(R)-1-(2,2-Dimethyl-1,3-dioxolane-4beta-yl)-2,2-difluoro-3-butene-1-ol
CID 11333249
1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
CID 12115893
(S)-1-[(R)-2,2-Dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-butenol
CID 72805399
(1R,2R)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415776
(1R,2S)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415791
(2R)-2-fluoro-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)-2-(trifluoromethyl)but-3-en-1-ol
CID 165415810
(1R)-1-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2,2-trifluoroethanol
CID 11064125
1-(2,2-Diethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
CID 19977453
(1R)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluorobut-3-en-1-ol
CID 146503077
(1R)-1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
CID 154525306
(1R,2R)-2-methyl-1-((R)-1,4-dioxaspiro[4.5]decan-2-yl)but-3-en-1-ol
CID 10513443
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-ol
CID 11275459

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol?
The IUPAC name of (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol (CID 11708528) is (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol.
What is the SMILES notation for (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol?
The canonical SMILES for (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol is C=C[C@@H]([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol?
The InChIKey is OGPLJYKNFDQHGC-RNJXMRFFSA-N. The full InChI is InChI=1S/C10H15F3O3/c1-4-6(10(11,12)13)8(14)7-5-15-9(2,3)16-7/h4,6-8,14H,1,5H2,2-3H3/t6-,7+,8-/m0/s1.
What are the key properties of (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol?
(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol has a molecular weight of 240.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol is sourced from PubChem (CID 11708528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).