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

C15H12ClF2NO2 — CID 63667887

IUPAC6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1F
InChIInChI=1S/C15H12ClF2NO2/c16-10-6-13-14(21-5-4-20-13)7-12(10)19-8-9-2-1-3-11(17)15(9)18/h1-3,6-7,19H,4-5,8H2
InChIKeyJKICZJBSFGVHTP-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.00
Rot. Bonds3

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

6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 63667887) has the molecular formula C15H12ClF2NO2 and a molecular weight of 311.72 g/mol. Its IUPAC name is 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID63667887
Molecular FormulaC15H12ClF2NO2
Molecular Weight311.72 g/mol
Exact Mass311.05
IUPAC Name6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESFc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1F
InChIInChI=1S/C15H12ClF2NO2/c16-10-6-13-14(21-5-4-20-13)7-12(10)19-8-9-2-1-3-11(17)15(9)18/h1-3,6-7,19H,4-5,8H2
InChIKeyJKICZJBSFGVHTP-UHFFFAOYSA-N
XLogP4.00
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.00
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-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 63667887) is 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is Fc1cccc(CNc2cc3c(cc2Cl)OCCO3)c1F.
What is the InChIKey of 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is JKICZJBSFGVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO2/c16-10-6-13-14(21-5-4-20-13)7-12(10)19-8-9-2-1-3-11(17)15(9)18/h1-3,6-7,19H,4-5,8H2.
What are the key properties of 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 311.72 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2,3-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 63667887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).