6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C15H13ClFNO2 — CID 43234005

IUPAC6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C15H13ClFNO2/c16-12-7-14-15(20-5-4-19-14)8-13(12)18-9-10-2-1-3-11(17)6-10/h1-3,6-8,18H,4-5,9H2
InChIKeyNQLDBGDCWWEILE-UHFFFAOYSA-N
MW293.72 g/mol
LogP3.86
Rot. Bonds3

About 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 43234005) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.72 g/mol. Its IUPAC name is 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID43234005
Molecular FormulaC15H13ClFNO2
Molecular Weight293.72 g/mol
Exact Mass293.06
IUPAC Name6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1
InChIInChI=1S/C15H13ClFNO2/c16-12-7-14-15(20-5-4-19-14)8-13(12)18-9-10-2-1-3-11(17)6-10/h1-3,6-8,18H,4-5,9H2
InChIKeyNQLDBGDCWWEILE-UHFFFAOYSA-N
XLogP3.86
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 43234005) is 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Fc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1.
What is the InChIKey of 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is NQLDBGDCWWEILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-12-7-14-15(20-5-4-19-14)8-13(12)18-9-10-2-1-3-11(17)6-10/h1-3,6-8,18H,4-5,9H2.
What are the key properties of 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 293.72 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 43234005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).