N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline

C15H13BrFNO2 — CID 79054369

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-2-11(17)5-12(3-9)18-7-10-4-14-15(6-13(10)16)20-8-19-14/h2-6,18H,7-8H2,1H3
InChIKeyMBWBLAJSLCEGGA-UHFFFAOYSA-N
MW338.18 g/mol
LogP4.24
Rot. Bonds3

About N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline (PubChem CID 79054369) has the molecular formula C15H13BrFNO2 and a molecular weight of 338.18 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
PubChem CID79054369
Molecular FormulaC15H13BrFNO2
Molecular Weight338.18 g/mol
Exact Mass337.01
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2cc3c(cc2Br)OCO3)c1
InChIInChI=1S/C15H13BrFNO2/c1-9-2-11(17)5-12(3-9)18-7-10-4-14-15(6-13(10)16)20-8-19-14/h2-6,18H,7-8H2,1H3
InChIKeyMBWBLAJSLCEGGA-UHFFFAOYSA-N
XLogP4.24
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 ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylaniline
CID 43393526
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3,4,5-trifluoroaniline
CID 62809320
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylphenol
CID 107700357
3-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methoxyaniline
CID 82860190
4-bromo-N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,6-difluoroaniline
CID 65469458
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-1-methylpyrazol-4-amine
CID 43534717
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-2,2-difluoroethanamine
CID 115405665
(6-bromo-1,3-benzodioxol-5-yl)methylhydrazine
CID 16772287
5-[(6-bromo-1,3-benzodioxol-5-yl)methylamino]-2-fluorobenzonitrile
CID 62317150
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-chloro-2-fluoroaniline
CID 43393710
3-fluoro-N-[(2-fluoro-5-methylphenyl)methyl]-5-methylaniline
CID 114053885

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline (CID 79054369) is N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline is Cc1cc(F)cc(NCc2cc3c(cc2Br)OCO3)c1.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline?
The InChIKey is MBWBLAJSLCEGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2/c1-9-2-11(17)5-12(3-9)18-7-10-4-14-15(6-13(10)16)20-8-19-14/h2-6,18H,7-8H2,1H3.
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline?
N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline has a molecular weight of 338.18 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-3-fluoro-5-methylaniline is sourced from PubChem (CID 79054369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).