(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one

C16H17F3O3 — CID 101465856

IUPAC(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](/C=C\C(F)(F)F)(c2ccccc2)O1
InChIInChI=1S/C16H17F3O3/c1-14(2,3)13-21-12(20)15(22-13,9-10-16(17,18)19)11-7-5-4-6-8-11/h4-10,13H,1-3H3/b10-9-/t13-,15+/m1/s1
InChIKeyXSSLKXQPBOUOIV-OHXSVUBBSA-N
MW314.30 g/mol
LogP3.95
Rot. Bonds2

About (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one

(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one (PubChem CID 101465856) has the molecular formula C16H17F3O3 and a molecular weight of 314.30 g/mol. Its IUPAC name is (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one.

Molecular Properties

Compound Name(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
PubChem CID101465856
Molecular FormulaC16H17F3O3
Molecular Weight314.30 g/mol
Exact Mass314.11
IUPAC Name(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one
SMILESCC(C)(C)[C@@H]1OC(=O)[C@](/C=C\C(F)(F)F)(c2ccccc2)O1
InChIInChI=1S/C16H17F3O3/c1-14(2,3)13-21-12(20)15(22-13,9-10-16(17,18)19)11-7-5-4-6-8-11/h4-10,13H,1-3H3/b10-9-/t13-,15+/m1/s1
InChIKeyXSSLKXQPBOUOIV-OHXSVUBBSA-N
XLogP3.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Mosher's acid
CID 86531
(R)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic acid
CID 2723917
alpha-Methoxy-alpha-trifluoromethylphenylacetic acid, (-)-
CID 6992788
(+)-alpha-Methoxy-alpha-(trifluoromethyl)phenylacetic Anhydride
CID 14984591
Methyl 2-(1-methoxy-1-oxo-2-phenylpropan-2-yl)oxy-2-methylpropanoate
CID 12282954
5-Phenyl-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 12419781
Methoxyacetic acid 1-phenyl-2-[(2-methoxyethoxy)methoxy]-3,3-difluoro-2-propenyl ester
CID 15828580
(2R,5R)-2-tert-butyl-5-(3,3-difluorocyclopentyl)-5-phenyl-1,3-dioxolan-4-one
CID 67565248
5-(4-Fluorophenyl)-1,3-dioxolane-2,4-dione
CID 86649050
Benzyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hydroxy-2-methylnonanoate
CID 162347733
3-Phenyl-1,4-dioxaspiro[4.5]decan-2-one
CID 225561
(5S)-2,2-Dimethyl-5-phenyl-1,3-dioxolan-4-one
CID 11745469

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one?
The IUPAC name of (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one (CID 101465856) is (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one.
What is the SMILES notation for (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one?
The canonical SMILES for (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one is CC(C)(C)[C@@H]1OC(=O)[C@](/C=C\C(F)(F)F)(c2ccccc2)O1.
What is the InChIKey of (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one?
The InChIKey is XSSLKXQPBOUOIV-OHXSVUBBSA-N. The full InChI is InChI=1S/C16H17F3O3/c1-14(2,3)13-21-12(20)15(22-13,9-10-16(17,18)19)11-7-5-4-6-8-11/h4-10,13H,1-3H3/b10-9-/t13-,15+/m1/s1.
What are the key properties of (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one?
(2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one has a molecular weight of 314.30 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-tert-butyl-5-phenyl-5-[(Z)-3,3,3-trifluoroprop-1-enyl]-1,3-dioxolan-4-one is sourced from PubChem (CID 101465856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).