(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate

C6H6Cl2F2O4 — CID 19690456

IUPAC(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate
SMILESCC(F)(Cl)C(=O)OOC(=O)C(C)(F)Cl
InChIInChI=1S/C6H6Cl2F2O4/c1-5(7,9)3(11)13-14-4(12)6(2,8)10/h1-2H3
InChIKeyXYCMDTSEKXECIB-UHFFFAOYSA-N
MW251.01 g/mol
LogP1.84
Rot. Bonds2

About (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate

(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate (PubChem CID 19690456) has the molecular formula C6H6Cl2F2O4 and a molecular weight of 251.01 g/mol. Its IUPAC name is (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate.

Molecular Properties

Compound Name(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate
PubChem CID19690456
Molecular FormulaC6H6Cl2F2O4
Molecular Weight251.01 g/mol
Exact Mass249.96
IUPAC Name(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate
SMILESCC(F)(Cl)C(=O)OOC(=O)C(C)(F)Cl
InChIInChI=1S/C6H6Cl2F2O4/c1-5(7,9)3(11)13-14-4(12)6(2,8)10/h1-2H3
InChIKeyXYCMDTSEKXECIB-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.01
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanoyl) 11-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecaneperoxoate
CID 22166240
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 13024469
2-chloro-2-methylpropaneperoxoic acid
CID 21313526
1-chloro-1,1-difluoro-3,3-dimethylbutan-2-one
CID 112574715
acetic acid;chloro(trifluoro)methane
CID 88651424
propan-2-yl 2-chloro-2,2-difluoroacetate
CID 14008863
(12,13,14,15,16,17,18,19,20,21,22-undecachloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,15,16,17,18,19,20,21,22,22-dotriacontafluorodocosanoyl) 12,13,14,15,16,17,18,19,20,21,22-undecachloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,13,14,15,16,17,18,19,20,21,22,22-dotriacontafluorodocosaneperoxoate
CID 23112152
[(2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propanoyl] (2S)-2,3,3,3-tetrafluoro-2-(trifluoromethoxy)propaneperoxoate
CID 129405214
difluoro 2,2-dichloro-3,3-difluorobutanedioate
CID 174892159
methyl 2-bromo-2-chloropropanoate
CID 11052670
prop-2-enyl 2-chloro-3,3,3-trifluoro-2-methylpropanoate
CID 87523010
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477

Frequently Asked Questions

What is the IUPAC name of (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate?
The IUPAC name of (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate (CID 19690456) is (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate.
What is the SMILES notation for (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate?
The canonical SMILES for (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate is CC(F)(Cl)C(=O)OOC(=O)C(C)(F)Cl.
What is the InChIKey of (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate?
The InChIKey is XYCMDTSEKXECIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6Cl2F2O4/c1-5(7,9)3(11)13-14-4(12)6(2,8)10/h1-2H3.
What are the key properties of (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate?
(2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate has a molecular weight of 251.01 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-2-fluoropropanoyl) 2-chloro-2-fluoropropaneperoxoate is sourced from PubChem (CID 19690456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).