6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

C17H16BrF2NO4 — CID 122157326

IUPAC6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCOc1cccc(CNc2cc3c(cc2Br)OCCO3)c1OC(F)F
InChIInChI=1S/C17H16BrF2NO4/c1-22-13-4-2-3-10(16(13)25-17(19)20)9-21-12-8-15-14(7-11(12)18)23-5-6-24-15/h2-4,7-8,17,21H,5-6,9H2,1H3
InChIKeyPQEVUACQJWPDEN-UHFFFAOYSA-N
MW416.22 g/mol
LogP4.44
Rot. Bonds6

About 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine

6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (PubChem CID 122157326) has the molecular formula C17H16BrF2NO4 and a molecular weight of 416.22 g/mol. Its IUPAC name is 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.

Molecular Properties

Compound Name6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
PubChem CID122157326
Molecular FormulaC17H16BrF2NO4
Molecular Weight416.22 g/mol
Exact Mass415.02
IUPAC Name6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
SMILESCOc1cccc(CNc2cc3c(cc2Br)OCCO3)c1OC(F)F
InChIInChI=1S/C17H16BrF2NO4/c1-22-13-4-2-3-10(16(13)25-17(19)20)9-21-12-8-15-14(7-11(12)18)23-5-6-24-15/h2-4,7-8,17,21H,5-6,9H2,1H3
InChIKeyPQEVUACQJWPDEN-UHFFFAOYSA-N
XLogP4.44
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 27675118
2-bromo-6-[[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]methyl]phenol
CID 61391014
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3,4-dimethylaniline
CID 78883616
1-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43406346
6-bromo-N-[(2,5-difluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681752
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-methylpyrazol-3-amine
CID 60810315
2-bromo-N-[(2,3-dimethoxyphenyl)methyl]-5-methylaniline
CID 82761585
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-ethylpentan-2-amine
CID 63842094
4-bromo-N-[(2,3-dimethoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609950
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61036848
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-methyloxolan-3-amine
CID 82725940
N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47008140

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The IUPAC name of 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine (CID 122157326) is 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine.
What is the SMILES notation for 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The canonical SMILES for 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is COc1cccc(CNc2cc3c(cc2Br)OCCO3)c1OC(F)F.
What is the InChIKey of 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
The InChIKey is PQEVUACQJWPDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF2NO4/c1-22-13-4-2-3-10(16(13)25-17(19)20)9-21-12-8-15-14(7-11(12)18)23-5-6-24-15/h2-4,7-8,17,21H,5-6,9H2,1H3.
What are the key properties of 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine?
6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine has a molecular weight of 416.22 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-2,3-dihydro-1,4-benzodioxin-7-amine is sourced from PubChem (CID 122157326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).