[4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate

C10H13Cl2F3O4 — CID 58696604

IUPAC[4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate
SMILESCC1(COC(=O)CC(F)(F)F)OCC(C(Cl)CCl)O1
InChIInChI=1S/C10H13Cl2F3O4/c1-9(5-17-8(16)2-10(13,14)15)18-4-7(19-9)6(12)3-11/h6-7H,2-5H2,1H3
InChIKeyGBQKSDMKYAPWAE-UHFFFAOYSA-N
MW325.11 g/mol
LogP2.46
Rot. Bonds5

About [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate

[4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate (PubChem CID 58696604) has the molecular formula C10H13Cl2F3O4 and a molecular weight of 325.11 g/mol. Its IUPAC name is [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name[4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate
PubChem CID58696604
Molecular FormulaC10H13Cl2F3O4
Molecular Weight325.11 g/mol
Exact Mass324.01
IUPAC Name[4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate
SMILESCC1(COC(=O)CC(F)(F)F)OCC(C(Cl)CCl)O1
InChIInChI=1S/C10H13Cl2F3O4/c1-9(5-17-8(16)2-10(13,14)15)18-4-7(19-9)6(12)3-11/h6-7H,2-5H2,1H3
InChIKeyGBQKSDMKYAPWAE-UHFFFAOYSA-N
XLogP2.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.11
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate?
The IUPAC name of [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate (CID 58696604) is [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate.
What is the SMILES notation for [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate?
The canonical SMILES for [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate is CC1(COC(=O)CC(F)(F)F)OCC(C(Cl)CCl)O1.
What is the InChIKey of [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate?
The InChIKey is GBQKSDMKYAPWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2F3O4/c1-9(5-17-8(16)2-10(13,14)15)18-4-7(19-9)6(12)3-11/h6-7H,2-5H2,1H3.
What are the key properties of [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate?
[4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate has a molecular weight of 325.11 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,2-dichloroethyl)-2-methyl-1,3-dioxolan-2-yl]methyl 3,3,3-trifluoropropanoate is sourced from PubChem (CID 58696604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).