2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane

C6H5Cl3F4O2 — CID 154101123

IUPAC2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane
SMILESFC(F)(Cl)C1(C(F)(F)Cl)OCC(CCl)O1
InChIInChI=1S/C6H5Cl3F4O2/c7-1-3-2-14-4(15-3,5(8,10)11)6(9,12)13/h3H,1-2H2
InChIKeyAIGAKCZDUPWUCU-UHFFFAOYSA-N
MW291.46 g/mol
LogP3.00
Rot. Bonds3

About 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane

2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane (PubChem CID 154101123) has the molecular formula C6H5Cl3F4O2 and a molecular weight of 291.46 g/mol. Its IUPAC name is 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane.

Molecular Properties

Compound Name2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane
PubChem CID154101123
Molecular FormulaC6H5Cl3F4O2
Molecular Weight291.46 g/mol
Exact Mass289.93
IUPAC Name2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane
SMILESFC(F)(Cl)C1(C(F)(F)Cl)OCC(CCl)O1
InChIInChI=1S/C6H5Cl3F4O2/c7-1-3-2-14-4(15-3,5(8,10)11)6(9,12)13/h3H,1-2H2
InChIKeyAIGAKCZDUPWUCU-UHFFFAOYSA-N
XLogP3.00
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2,2-bis[chloro(difluoro)methyl]-1,3-dioxolan-4-yl]ethanol
CID 21395830
3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
CID 82775173
(3R)-3-(chloromethyl)-1,4,8-trioxaspiro[4.5]decane
CID 129382017
3-(chloromethyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 82778141
(2S,4R)-4-(chloromethyl)-2-(trifluoromethyl)-1,3-dioxolane
CID 23262096
(2S,4S)-4-(chloromethyl)-2-methyl-2-(2-methylpropyl)-1,3-dioxolane
CID 932583
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
4-(chloromethyl)-2-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 82775614
(2R,4S)-2,4-bis(chloromethyl)-2-(4-methylphenyl)-1,3-dioxolane
CID 58526661
4-[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]-2,2-bis(trifluoromethyl)-1,3-dioxolane
CID 15008333
CID 88944983
CID 88944983
4-(chloromethyl)-2-ethyl-2-(4-propan-2-ylphenyl)-1,3-dioxolane
CID 82026798

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane?
The IUPAC name of 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane (CID 154101123) is 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane.
What is the SMILES notation for 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane?
The canonical SMILES for 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane is FC(F)(Cl)C1(C(F)(F)Cl)OCC(CCl)O1.
What is the InChIKey of 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane?
The InChIKey is AIGAKCZDUPWUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5Cl3F4O2/c7-1-3-2-14-4(15-3,5(8,10)11)6(9,12)13/h3H,1-2H2.
What are the key properties of 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane?
2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane has a molecular weight of 291.46 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[chloro(difluoro)methyl]-4-(chloromethyl)-1,3-dioxolane is sourced from PubChem (CID 154101123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).