N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide

C10H4Cl4F3NO3 — CID 7025017

IUPACN-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1)C(F)(F)F
InChIInChI=1S/C10H4Cl4F3NO3/c11-4-1-2-5-6(3-4)21-10(20-5,9(12,13)14)18-7(19)8(15,16)17/h1-3H,(H,18,19)/t10-/m1/s1
InChIKeyXWVACLCMMRJAEK-SNVBAGLBSA-N
MW384.95 g/mol
LogP3.81
Rot. Bonds1

About N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide

N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 7025017) has the molecular formula C10H4Cl4F3NO3 and a molecular weight of 384.95 g/mol. Its IUPAC name is N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID7025017
Molecular FormulaC10H4Cl4F3NO3
Molecular Weight384.95 g/mol
Exact Mass382.89
IUPAC NameN-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1)C(F)(F)F
InChIInChI=1S/C10H4Cl4F3NO3/c11-4-1-2-5-6(3-4)21-10(20-5,9(12,13)14)18-7(19)8(15,16)17/h1-3H,(H,18,19)/t10-/m1/s1
InChIKeyXWVACLCMMRJAEK-SNVBAGLBSA-N
XLogP3.81
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.95
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide (CID 7025017) is N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide is O=C(N[C@]1(C(Cl)(Cl)Cl)Oc2ccc(Cl)cc2O1)C(F)(F)F.
What is the InChIKey of N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is XWVACLCMMRJAEK-SNVBAGLBSA-N. The full InChI is InChI=1S/C10H4Cl4F3NO3/c11-4-1-2-5-6(3-4)21-10(20-5,9(12,13)14)18-7(19)8(15,16)17/h1-3H,(H,18,19)/t10-/m1/s1.
What are the key properties of N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 384.95 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-5-chloro-2-(trichloromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 7025017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).