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

C9H13F3O3 — CID 24770610

IUPAC(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol
SMILESC=C([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-5(9(10,11)12)7(13)6-4-14-8(2,3)15-6/h6-7,13H,1,4H2,2-3H3/t6-,7+/m1/s1
InChIKeyYPYJGXIDBGFORA-RQJHMYQMSA-N
MW226.19 g/mol
LogP1.62
Rot. Bonds2

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

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol (PubChem CID 24770610) has the molecular formula C9H13F3O3 and a molecular weight of 226.19 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol
PubChem CID24770610
Molecular FormulaC9H13F3O3
Molecular Weight226.19 g/mol
Exact Mass226.08
IUPAC Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol
SMILESC=C([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F
InChIInChI=1S/C9H13F3O3/c1-5(9(10,11)12)7(13)6-4-14-8(2,3)15-6/h6-7,13H,1,4H2,2-3H3/t6-,7+/m1/s1
InChIKeyYPYJGXIDBGFORA-RQJHMYQMSA-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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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)-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
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbuta-2,3-dien-1-ol
CID 11672787
1-[(4R)-2,2-diethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-en-1-ol
CID 9794696
4,4-Difluoro-5-(2-methoxyethoxymethoxy)-2-methylhexa-1,5-dien-3-ol
CID 10562743
(1S,2S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-ol
CID 11708528
(2R)-3-methylidene-2-(trifluoromethyl)oxolane-2,4-diol
CID 16092777

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol?
The IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol (CID 24770610) is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol.
What is the SMILES notation for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol?
The canonical SMILES for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol is C=C([C@H](O)[C@H]1COC(C)(C)O1)C(F)(F)F.
What is the InChIKey of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol?
The InChIKey is YPYJGXIDBGFORA-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H13F3O3/c1-5(9(10,11)12)7(13)6-4-14-8(2,3)15-6/h6-7,13H,1,4H2,2-3H3/t6-,7+/m1/s1.
What are the key properties of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol?
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol 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 (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)prop-2-en-1-ol is sourced from PubChem (CID 24770610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).