2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole

C10H4ClF6NO4 — CID 54521392

IUPAC2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc2c(c1)OC(C(Cl)C(F)(F)F)(C(F)(F)F)O2
InChIInChI=1S/C10H4ClF6NO4/c11-7(9(12,13)14)8(10(15,16)17)21-5-2-1-4(18(19)20)3-6(5)22-8/h1-3,7H
InChIKeyYQBVPERHIQTLMT-UHFFFAOYSA-N
MW351.59 g/mol
LogP3.79
Rot. Bonds2

About 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole

2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole (PubChem CID 54521392) has the molecular formula C10H4ClF6NO4 and a molecular weight of 351.59 g/mol. Its IUPAC name is 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
PubChem CID54521392
Molecular FormulaC10H4ClF6NO4
Molecular Weight351.59 g/mol
Exact Mass350.97
IUPAC Name2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole
SMILESO=[N+]([O-])c1ccc2c(c1)OC(C(Cl)C(F)(F)F)(C(F)(F)F)O2
InChIInChI=1S/C10H4ClF6NO4/c11-7(9(12,13)14)8(10(15,16)17)21-5-2-1-4(18(19)20)3-6(5)22-8/h1-3,7H
InChIKeyYQBVPERHIQTLMT-UHFFFAOYSA-N
XLogP3.79
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2,3,3-tetrafluoro-6-nitro-1,4-benzodioxine
CID 13255697
(2S)-2,4,4-trifluoro-6-nitro-2-(trifluoromethyl)-1,3-benzodioxine
CID 97109474
2-(2-methyl-5-nitro-1,3-benzodioxol-2-yl)ethanol
CID 86089329
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
(2S)-2-hydroxy-6-nitro-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
CID 7013842
2,2-difluoro-7-nitro-1,4-benzoxazine
CID 139905823
4-chloro-2,2-dimethyl-7-nitro-1,3-benzoxazine
CID 59443043
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201
1-(2-chloro-5-nitrophenyl)-2,2,2-trifluoroethanamine
CID 77128404
2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
2,2-bis(difluoromethyl)-6-nitro-4H-1,4-benzoxazin-3-one
CID 21462586
1-chloro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-nitrobenzene
CID 102722054

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole?
The IUPAC name of 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole (CID 54521392) is 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole.
What is the SMILES notation for 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole?
The canonical SMILES for 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole is O=[N+]([O-])c1ccc2c(c1)OC(C(Cl)C(F)(F)F)(C(F)(F)F)O2.
What is the InChIKey of 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole?
The InChIKey is YQBVPERHIQTLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF6NO4/c11-7(9(12,13)14)8(10(15,16)17)21-5-2-1-4(18(19)20)3-6(5)22-8/h1-3,7H.
What are the key properties of 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole?
2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole has a molecular weight of 351.59 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2,2,2-trifluoroethyl)-5-nitro-2-(trifluoromethyl)-1,3-benzodioxole is sourced from PubChem (CID 54521392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).