1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

C13H6Cl4F6O3 — CID 160530349

IUPAC1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESClc1cc(Cl)cc(C2CC2(Cl)Cl)c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6Cl4.C4F6O3/c10-6-1-5(2-7(11)3-6)8-4-9(8,12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-3,8H,4H2;
InChIKeyQVLLAJBIPTXUOQ-UHFFFAOYSA-N
MW465.99 g/mol
LogP5.84
Rot. Bonds1

About 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate

1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (PubChem CID 160530349) has the molecular formula C13H6Cl4F6O3 and a molecular weight of 465.99 g/mol. Its IUPAC name is 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
PubChem CID160530349
Molecular FormulaC13H6Cl4F6O3
Molecular Weight465.99 g/mol
Exact Mass463.90
IUPAC Name1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
SMILESClc1cc(Cl)cc(C2CC2(Cl)Cl)c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H6Cl4.C4F6O3/c10-6-1-5(2-7(11)3-6)8-4-9(8,12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-3,8H,4H2;
InChIKeyQVLLAJBIPTXUOQ-UHFFFAOYSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.99
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The IUPAC name of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate (CID 160530349) is 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The canonical SMILES for 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is Clc1cc(Cl)cc(C2CC2(Cl)Cl)c1.O=C(OC(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
The InChIKey is QVLLAJBIPTXUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4.C4F6O3/c10-6-1-5(2-7(11)3-6)8-4-9(8,12)13;5-3(6,7)1(11)13-2(12)4(8,9)10/h1-3,8H,4H2;.
What are the key properties of 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate?
1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate has a molecular weight of 465.99 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-5-(2,2-dichlorocyclopropyl)benzene;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 160530349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).