2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride

C8H5ClF6O4 — CID 102506307

IUPAC2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride
SMILESC[C@@]1(CC(=O)Cl)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H5ClF6O4/c1-5(2-3(9)16)4(17)18-6(19-5,7(10,11)12)8(13,14)15/h2H2,1H3/t5-/m0/s1
InChIKeyOVSQFDIUUWMSRZ-YFKPBYRVSA-N
MW314.57 g/mol
LogP2.29
Rot. Bonds2

About 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride

2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride (PubChem CID 102506307) has the molecular formula C8H5ClF6O4 and a molecular weight of 314.57 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride
PubChem CID102506307
Molecular FormulaC8H5ClF6O4
Molecular Weight314.57 g/mol
Exact Mass313.98
IUPAC Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride
SMILESC[C@@]1(CC(=O)Cl)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H5ClF6O4/c1-5(2-3(9)16)4(17)18-6(19-5,7(10,11)12)8(13,14)15/h2H2,1H3/t5-/m0/s1
InChIKeyOVSQFDIUUWMSRZ-YFKPBYRVSA-N
XLogP2.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride?
The IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride (CID 102506307) is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride.
What is the SMILES notation for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride?
The canonical SMILES for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride is C[C@@]1(CC(=O)Cl)OC(C(F)(F)F)(C(F)(F)F)OC1=O.
What is the InChIKey of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride?
The InChIKey is OVSQFDIUUWMSRZ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H5ClF6O4/c1-5(2-3(9)16)4(17)18-6(19-5,7(10,11)12)8(13,14)15/h2H2,1H3/t5-/m0/s1.
What are the key properties of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride?
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride has a molecular weight of 314.57 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride is sourced from PubChem (CID 102506307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).