N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline

C14H11BrFNO2 — CID 43555202

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11BrFNO2/c15-10-2-3-11(16)12(6-10)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyDGTUGBTVFPEHLD-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.93
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline

N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline (PubChem CID 43555202) has the molecular formula C14H11BrFNO2 and a molecular weight of 324.15 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
PubChem CID43555202
Molecular FormulaC14H11BrFNO2
Molecular Weight324.15 g/mol
Exact Mass323.00
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline
SMILESFc1ccc(Br)cc1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C14H11BrFNO2/c15-10-2-3-11(16)12(6-10)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2
InChIKeyDGTUGBTVFPEHLD-UHFFFAOYSA-N
XLogP3.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-fluoroaniline
CID 43555257
5-bromo-N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-fluoroaniline
CID 43555204
N-(1,3-benzodioxol-5-ylmethyl)-2,4,5-trifluoroaniline
CID 62814652
N-(1,3-benzodioxol-5-ylmethyl)-2,5-difluoro-4-methylaniline
CID 103584645
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,5-difluoroaniline
CID 28614019
N-(1,3-benzodioxol-5-ylmethyl)-6-bromo-1H-indazol-4-amine
CID 146669427
5-bromo-N-[(4-cyclopropylphenyl)methyl]-2-fluoroaniline
CID 79979064
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111844189
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
2-N-(1,3-benzodioxol-5-ylmethyl)-3,4-difluorobenzene-1,2-diamine
CID 62906485
6-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-1,3-benzodioxol-5-amine
CID 81144730
N-[1-(1,3-benzodioxol-5-yl)ethyl]-5-bromo-2-fluoroaniline
CID 43555373

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline (CID 43555202) is N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline is Fc1ccc(Br)cc1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline?
The InChIKey is DGTUGBTVFPEHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO2/c15-10-2-3-11(16)12(6-10)17-7-9-1-4-13-14(5-9)19-8-18-13/h1-6,17H,7-8H2.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline?
N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline has a molecular weight of 324.15 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5-bromo-2-fluoroaniline is sourced from PubChem (CID 43555202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).