4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane

C16H20F2O3 — CID 146503082

IUPAC4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC(F)(F)[C@H](OCc1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C16H20F2O3/c1-4-16(17,18)14(13-11-20-15(2,3)21-13)19-10-12-8-6-5-7-9-12/h4-9,13-14H,1,10-11H2,2-3H3/t13?,14-/m1/s1
InChIKeyRGXXXAFNDLNUPK-ARLHGKGLSA-N
MW298.33 g/mol
LogP3.54
Rot. Bonds6

About 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane

4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 146503082) has the molecular formula C16H20F2O3 and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID146503082
Molecular FormulaC16H20F2O3
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=CC(F)(F)[C@H](OCc1ccccc1)C1COC(C)(C)O1
InChIInChI=1S/C16H20F2O3/c1-4-16(17,18)14(13-11-20-15(2,3)21-13)19-10-12-8-6-5-7-9-12/h4-9,13-14H,1,10-11H2,2-3H3/t13?,14-/m1/s1
InChIKeyRGXXXAFNDLNUPK-ARLHGKGLSA-N
XLogP3.54
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 53.54
H-Bond Donors ≤ 50
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 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane (CID 146503082) is 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane is C=CC(F)(F)[C@H](OCc1ccccc1)C1COC(C)(C)O1.
What is the InChIKey of 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is RGXXXAFNDLNUPK-ARLHGKGLSA-N. The full InChI is InChI=1S/C16H20F2O3/c1-4-16(17,18)14(13-11-20-15(2,3)21-13)19-10-12-8-6-5-7-9-12/h4-9,13-14H,1,10-11H2,2-3H3/t13?,14-/m1/s1.
What are the key properties of 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane?
4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 298.33 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2,2-difluoro-1-phenylmethoxybut-3-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 146503082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).