2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline

C14H11BrFNO3 — CID 66111745

IUPAC2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11BrFNO3/c15-9-4-11(17)13(5-10(9)16)18-6-8-1-2-12-14(3-8)20-7-19-12/h1-5H,6-7,17H2
InChIKeyZFJDUQVWXPZUNF-UHFFFAOYSA-N
MW340.15 g/mol
LogP3.48
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline

2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline (PubChem CID 66111745) has the molecular formula C14H11BrFNO3 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline
PubChem CID66111745
Molecular FormulaC14H11BrFNO3
Molecular Weight340.15 g/mol
Exact Mass338.99
IUPAC Name2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline
SMILESNc1cc(Br)c(F)cc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11BrFNO3/c15-9-4-11(17)13(5-10(9)16)18-6-8-1-2-12-14(3-8)20-7-19-12/h1-5H,6-7,17H2
InChIKeyZFJDUQVWXPZUNF-UHFFFAOYSA-N
XLogP3.48
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-ylmethoxy)-4,6-difluoroaniline
CID 115507284
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
5-bromo-4-fluoro-2-[(4-fluoro-2-methylphenyl)methoxy]aniline
CID 103483039
5-bromo-4-fluoro-2-(thiophen-2-ylmethoxy)aniline
CID 66110973
O-(1,3-benzodioxol-5-ylmethyl)hydroxylamine
CID 22419624
5-bromo-2-[(4-bromo-2-chlorophenyl)methoxy]-4-fluoroaniline
CID 103482999
2-(1,3-benzodioxol-5-ylmethoxymethyl)-4-fluoroaniline
CID 43443888
2-(1,3-benzodioxol-5-ylmethoxy)-5-chlorobenzonitrile
CID 62493397
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]methanamine;hydrochloride
CID 17057006
4-(1,3-benzodioxol-5-ylmethoxy)pyridin-2-amine
CID 113368057
2-(1,3-benzodioxol-5-ylmethoxy)-4-chlorobenzenecarbothioamide
CID 63092157
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline (CID 66111745) is 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline is Nc1cc(Br)c(F)cc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline?
The InChIKey is ZFJDUQVWXPZUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO3/c15-9-4-11(17)13(5-10(9)16)18-6-8-1-2-12-14(3-8)20-7-19-12/h1-5H,6-7,17H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline?
2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline has a molecular weight of 340.15 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethoxy)-5-bromo-4-fluoroaniline is sourced from PubChem (CID 66111745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).