1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride

C10H12Cl8O4 — CID 159826780

IUPAC1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride
SMILESCC(CCl)OC(=O)C(Cl)(Cl)Cl.CC1CO1.O=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl4O2.C3H6O.C2Cl4O/c1-3(2-6)11-4(10)5(7,8)9;1-3-2-4-3;3-1(7)2(4,5)6/h3H,2H2,1H3;3H,2H2,1H3;
InChIKeyNMXZNYVTGRFSMZ-UHFFFAOYSA-N
MW479.83 g/mol
LogP5.05
Rot. Bonds2

About 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride

1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride (PubChem CID 159826780) has the molecular formula C10H12Cl8O4 and a molecular weight of 479.83 g/mol. Its IUPAC name is 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride.

Molecular Properties

Compound Name1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride
PubChem CID159826780
Molecular FormulaC10H12Cl8O4
Molecular Weight479.83 g/mol
Exact Mass475.82
IUPAC Name1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride
SMILESCC(CCl)OC(=O)C(Cl)(Cl)Cl.CC1CO1.O=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H6Cl4O2.C3H6O.C2Cl4O/c1-3(2-6)11-4(10)5(7,8)9;1-3-2-4-3;3-1(7)2(4,5)6/h3H,2H2,1H3;3H,2H2,1H3;
InChIKeyNMXZNYVTGRFSMZ-UHFFFAOYSA-N
XLogP5.05
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride?
The IUPAC name of 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride (CID 159826780) is 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride.
What is the SMILES notation for 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride?
The canonical SMILES for 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride is CC(CCl)OC(=O)C(Cl)(Cl)Cl.CC1CO1.O=C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride?
The InChIKey is NMXZNYVTGRFSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6Cl4O2.C3H6O.C2Cl4O/c1-3(2-6)11-4(10)5(7,8)9;1-3-2-4-3;3-1(7)2(4,5)6/h3H,2H2,1H3;3H,2H2,1H3;.
What are the key properties of 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride?
1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride has a molecular weight of 479.83 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropropan-2-yl 2,2,2-trichloroacetate;2-methyloxirane;2,2,2-trichloroacetyl chloride is sourced from PubChem (CID 159826780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).