2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine

C11H10ClF4NO2 — CID 117482577

IUPAC2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCC(C)(N)c1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H10ClF4NO2/c1-9(2,17)5-3-7-8(4-6(5)12)19-11(15,16)10(13,14)18-7/h3-4H,17H2,1-2H3
InChIKeyRIUSGZGVAKAUNU-UHFFFAOYSA-N
MW299.65 g/mol
LogP3.49
Rot. Bonds1

About 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine

2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine (PubChem CID 117482577) has the molecular formula C11H10ClF4NO2 and a molecular weight of 299.65 g/mol. Its IUPAC name is 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine.

Molecular Properties

Compound Name2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine
PubChem CID117482577
Molecular FormulaC11H10ClF4NO2
Molecular Weight299.65 g/mol
Exact Mass299.03
IUPAC Name2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine
SMILESCC(C)(N)c1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H10ClF4NO2/c1-9(2,17)5-3-7-8(4-6(5)12)19-11(15,16)10(13,14)18-7/h3-4H,17H2,1-2H3
InChIKeyRIUSGZGVAKAUNU-UHFFFAOYSA-N
XLogP3.49
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.65
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine?
The IUPAC name of 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine (CID 117482577) is 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine.
What is the SMILES notation for 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine?
The canonical SMILES for 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine is CC(C)(N)c1cc2c(cc1Cl)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine?
The InChIKey is RIUSGZGVAKAUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF4NO2/c1-9(2,17)5-3-7-8(4-6(5)12)19-11(15,16)10(13,14)18-7/h3-4H,17H2,1-2H3.
What are the key properties of 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine?
2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine has a molecular weight of 299.65 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2,2,3,3-tetrafluoro-1,4-benzodioxin-7-yl)propan-2-amine is sourced from PubChem (CID 117482577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).