4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one

C6H5F3O4 — CID 142753464

IUPAC4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC(F)(F)F
InChIInChI=1S/C6H5F3O4/c1-3-4(13-5(10)12-3)2-11-6(7,8)9/h2H2,1H3
InChIKeyBKNQKQAFIOOVJV-UHFFFAOYSA-N
MW198.10 g/mol
LogP1.58
Rot. Bonds2

About 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one

4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one (PubChem CID 142753464) has the molecular formula C6H5F3O4 and a molecular weight of 198.10 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one
PubChem CID142753464
Molecular FormulaC6H5F3O4
Molecular Weight198.10 g/mol
Exact Mass198.01
IUPAC Name4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one
SMILESCc1oc(=O)oc1COC(F)(F)F
InChIInChI=1S/C6H5F3O4/c1-3-4(13-5(10)12-3)2-11-6(7,8)9/h2H2,1H3
InChIKeyBKNQKQAFIOOVJV-UHFFFAOYSA-N
XLogP1.58
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.10
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl formate
CID 10702077
4-(2,2,2-Trifluoroethoxymethyl)-1,3-dioxol-2-one
CID 139390777
4-(1,1,2,2-Tetrafluoropropoxymethyl)-1,3-dioxol-2-one
CID 153312354
4-(3,3,3-Trifluoropropoxymethyl)-1,3-dioxol-2-one
CID 153312367
4-(2,2-Difluoropropoxymethyl)-1,3-dioxol-2-one
CID 153312370
4-(Difluoromethoxymethyl)-1,3-dioxol-2-one
CID 153312380
4-(Trifluoromethoxymethyl)-1,3-dioxol-2-one
CID 153312386
[2-Oxo-5-(trifluoromethyl)-1,3-dioxol-4-yl]methyl acetate
CID 163744473
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl 2,2,2-trifluoroacetate
CID 175255712
Mexartan Potassium Impurity 180
CID 21362368
Mexartan Potassium Impurity 178
CID 67987689
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl hydrogen carbonate
CID 89922037

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one?
The IUPAC name of 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one (CID 142753464) is 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one is Cc1oc(=O)oc1COC(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one?
The InChIKey is BKNQKQAFIOOVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O4/c1-3-4(13-5(10)12-3)2-11-6(7,8)9/h2H2,1H3.
What are the key properties of 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one?
4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one has a molecular weight of 198.10 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethoxymethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 142753464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).