5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine

C8H4Cl2F3NO2 — CID 838535

IUPAC5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine
SMILESNC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C8H4Cl2F3NO2/c9-3-1-5-6(2-4(3)10)16-8(14,15-5)7(11,12)13/h1-2H,14H2
InChIKeyXAGSXPKZLVNTID-UHFFFAOYSA-N
MW274.03 g/mol
LogP2.94
Rot. Bonds

About 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine

5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine (PubChem CID 838535) has the molecular formula C8H4Cl2F3NO2 and a molecular weight of 274.03 g/mol. Its IUPAC name is 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine.

Molecular Properties

Compound Name5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine
PubChem CID838535
Molecular FormulaC8H4Cl2F3NO2
Molecular Weight274.03 g/mol
Exact Mass272.96
IUPAC Name5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine
SMILESNC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1
InChIInChI=1S/C8H4Cl2F3NO2/c9-3-1-5-6(2-4(3)10)16-8(14,15-5)7(11,12)13/h1-2H,14H2
InChIKeyXAGSXPKZLVNTID-UHFFFAOYSA-N
XLogP2.94
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.03
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine?
The IUPAC name of 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine (CID 838535) is 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine.
What is the SMILES notation for 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine?
The canonical SMILES for 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine is NC1(C(F)(F)F)Oc2cc(Cl)c(Cl)cc2O1.
What is the InChIKey of 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine?
The InChIKey is XAGSXPKZLVNTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4Cl2F3NO2/c9-3-1-5-6(2-4(3)10)16-8(14,15-5)7(11,12)13/h1-2H,14H2.
What are the key properties of 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine?
5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine has a molecular weight of 274.03 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-2-(trifluoromethyl)-1,3-benzodioxol-2-amine is sourced from PubChem (CID 838535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).