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

C8H5F7O4 — CID 101216707

IUPAC2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride
SMILESC[C@@]1(CC(=O)F)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H5F7O4/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
InChIKeyJLLZFZWZFUKNDK-YFKPBYRVSA-N
MW298.11 g/mol
LogP2.03
Rot. Bonds2

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

2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride (PubChem CID 101216707) has the molecular formula C8H5F7O4 and a molecular weight of 298.11 g/mol. Its IUPAC name is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride.

Molecular Properties

Compound Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride
PubChem CID101216707
Molecular FormulaC8H5F7O4
Molecular Weight298.11 g/mol
Exact Mass298.01
IUPAC Name2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride
SMILESC[C@@]1(CC(=O)F)OC(C(F)(F)F)(C(F)(F)F)OC1=O
InChIInChI=1S/C8H5F7O4/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
InChIKeyJLLZFZWZFUKNDK-YFKPBYRVSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.11
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-Methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 155973001
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl chloride
CID 102506307
t-Butyl [(5s)-2,2-bis(trifluoromethyl)-4-oxo-1,3-dioxolan-5-yl]acetate
CID 129705699
Methyl 2-[4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
CID 58067078
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetic acid
CID 12070940
(5S)-5-methyl-5-(2,2,2-trifluoroethyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 15487565
5-Methyl-5-(2-oxopropyl)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-one
CID 21594419
Methyl 2-[4-methyl-5-oxo-2-(2,2,2-trifluoroethyl)-2-(trifluoromethyl)-1,3-dioxolan-4-yl]acetate
CID 46911032
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 101028276
2-[(4R)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetaldehyde
CID 101028277
2-[4-Methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]aceticacid
CID 155973067

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 fluoride?
The IUPAC name of 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride (CID 101216707) is 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride.
What is the SMILES notation for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride?
The canonical SMILES for 2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride is C[C@@]1(CC(=O)F)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 fluoride?
The InChIKey is JLLZFZWZFUKNDK-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H5F7O4/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 fluoride?
2-[(4S)-4-methyl-5-oxo-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]acetyl fluoride has a molecular weight of 298.11 g/mol, XLogP of 2.03, 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 fluoride is sourced from PubChem (CID 101216707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).