N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline

C15H13BrFNO2 — CID 107598516

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
SMILESCC(Nc1c(F)cccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrFNO2/c1-9(18-15-11(16)3-2-4-12(15)17)10-5-6-13-14(7-10)20-8-19-13/h2-7,9,18H,8H2,1H3
InChIKeyRSSHFSVAKFAWGD-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.49
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline (PubChem CID 107598516) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
PubChem CID107598516
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline
SMILESCC(Nc1c(F)cccc1Br)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H13BrFNO2/c1-9(18-15-11(16)3-2-4-12(15)17)10-5-6-13-14(7-10)20-8-19-13/h2-7,9,18H,8H2,1H3
InChIKeyRSSHFSVAKFAWGD-UHFFFAOYSA-N
XLogP4.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.18
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
2-bromo-6-fluoro-N-[1-(4-propan-2-ylphenyl)ethyl]aniline
CID 107597769
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
2-bromo-6-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]aniline
CID 107597790
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-fluoroaniline
CID 43194656
N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-bromo-4-methylaniline
CID 63464566
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-fluoro-5-methylaniline
CID 43122776
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline (CID 107598516) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline is CC(Nc1c(F)cccc1Br)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline?
The InChIKey is RSSHFSVAKFAWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9(18-15-11(16)3-2-4-12(15)17)10-5-6-13-14(7-10)20-8-19-13/h2-7,9,18H,8H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline has a molecular weight of 338.18 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromo-6-fluoroaniline is sourced from PubChem (CID 107598516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).