4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole

C10H6Cl2F10O4 — CID 158883552

IUPAC4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole
SMILESCC1(C(F)(F)F)OC(F)(Cl)C(F)(Cl)O1.CC1(C(F)(F)F)OC(F)=C(F)O1
InChIInChI=1S/C5H3Cl2F5O2.C5H3F5O2/c1-2(5(10,11)12)13-3(6,8)4(7,9)14-2;1-4(5(8,9)10)11-2(6)3(7)12-4/h1H3;1H3
InChIKeyJDICFBNUPPNPMT-UHFFFAOYSA-N
MW451.04 g/mol
LogP5.41
Rot. Bonds

About 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole

4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole (PubChem CID 158883552) has the molecular formula C10H6Cl2F10O4 and a molecular weight of 451.04 g/mol. Its IUPAC name is 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole.

Molecular Properties

Compound Name4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole
PubChem CID158883552
Molecular FormulaC10H6Cl2F10O4
Molecular Weight451.04 g/mol
Exact Mass449.95
IUPAC Name4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole
SMILESCC1(C(F)(F)F)OC(F)(Cl)C(F)(Cl)O1.CC1(C(F)(F)F)OC(F)=C(F)O1
InChIInChI=1S/C5H3Cl2F5O2.C5H3F5O2/c1-2(5(10,11)12)13-3(6,8)4(7,9)14-2;1-4(5(8,9)10)11-2(6)3(7)12-4/h1H3;1H3
InChIKeyJDICFBNUPPNPMT-UHFFFAOYSA-N
XLogP5.41
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole with MolForge

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Related Compounds

2,4,4,5,5-pentamethyl-2-(trifluoromethyl)-1,3-dioxolane
CID 58961464
4,5-dichloro-4,5-difluoro-2,2-bis(1,1,2,2,3,3,3-heptafluoropropyl)-1,3-dioxolane
CID 172847592
2-chloro-3-[chloro(difluoro)methyl]-2-fluoro-3-methyloxirane
CID 151305254
2,3,6,6,8,10-hexafluoro-8,10-bis(trifluoromethyl)-1,4,7,9-tetraoxaspiro[4.5]dec-2-ene
CID 88907706
(2R,3R)-2,3-dichloro-2,3-difluoro-4,4-bis(trifluoromethyl)oxetane
CID 101028523
(8Z)-2,2,4,4,6,6,8,9-octafluoro-1,3,5,7-tetraoxonine
CID 90142189
2,2,3-trifluoro-3-methyloxirane
CID 22289961
3,3,4,5-tetrafluoro-2,2-bis(trifluoromethyl)furan
CID 139601556
2-ethyl-4,5-difluoro-2-methyl-4,5-bis(trifluoromethyl)-1,3-dioxolane
CID 170016088
2-chloro-3-fluoro-2,3-bis(trifluoromethyl)oxirane
CID 14045703
4,4,5-trifluoro-5-(1,1,2,2,3,3-hexafluoro-3-methoxypropoxy)-2-methyl-2-(trifluoromethyl)-1,3-dioxolane
CID 90337457
2,4,4,5-tetrafluoro-5-methyl-2-(trifluoromethyl)-1,3-dioxolane
CID 22090858

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole?
The IUPAC name of 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole (CID 158883552) is 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole.
What is the SMILES notation for 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole?
The canonical SMILES for 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole is CC1(C(F)(F)F)OC(F)(Cl)C(F)(Cl)O1.CC1(C(F)(F)F)OC(F)=C(F)O1.
What is the InChIKey of 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole?
The InChIKey is JDICFBNUPPNPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3Cl2F5O2.C5H3F5O2/c1-2(5(10,11)12)13-3(6,8)4(7,9)14-2;1-4(5(8,9)10)11-2(6)3(7)12-4/h1H3;1H3.
What are the key properties of 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole?
4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole has a molecular weight of 451.04 g/mol, XLogP of 5.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxolane;4,5-difluoro-2-methyl-2-(trifluoromethyl)-1,3-dioxole is sourced from PubChem (CID 158883552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).