1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol

C11H9ClF5NO3 — CID 168639964

IUPAC1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol
SMILESOC(CCl)CNc1cc2c(cc1F)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H9ClF5NO3/c12-3-5(19)4-18-7-2-9-8(1-6(7)13)20-10(14,15)11(16,17)21-9/h1-2,5,18-19H,3-4H2
InChIKeyGNIKAOGEWGSAKH-UHFFFAOYSA-N
MW333.64 g/mol
LogP2.79
Rot. Bonds4

About 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol

1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol (PubChem CID 168639964) has the molecular formula C11H9ClF5NO3 and a molecular weight of 333.64 g/mol. Its IUPAC name is 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol
PubChem CID168639964
Molecular FormulaC11H9ClF5NO3
Molecular Weight333.64 g/mol
Exact Mass333.02
IUPAC Name1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol
SMILESOC(CCl)CNc1cc2c(cc1F)OC(F)(F)C(F)(F)O2
InChIInChI=1S/C11H9ClF5NO3/c12-3-5(19)4-18-7-2-9-8(1-6(7)13)20-10(14,15)11(16,17)21-9/h1-2,5,18-19H,3-4H2
InChIKeyGNIKAOGEWGSAKH-UHFFFAOYSA-N
XLogP2.79
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.64
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol?
The IUPAC name of 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol (CID 168639964) is 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol is OC(CCl)CNc1cc2c(cc1F)OC(F)(F)C(F)(F)O2.
What is the InChIKey of 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol?
The InChIKey is GNIKAOGEWGSAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF5NO3/c12-3-5(19)4-18-7-2-9-8(1-6(7)13)20-10(14,15)11(16,17)21-9/h1-2,5,18-19H,3-4H2.
What are the key properties of 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol?
1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol has a molecular weight of 333.64 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)amino]propan-2-ol is sourced from PubChem (CID 168639964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).